6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;7-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-fluoroquinazolin-4-one;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-4-oxo-6-(sulfinatoamino)quinazoline

C128H85Cl8F7N13O26S13- — CID 157072515

IUPAC6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;7-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-fluoroquinazolin-4-one;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-4-oxo-6-(sulfinatoamino)quinazoline
SMILESCc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3F)cnc2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3F)cnc2c1.O=C(Cc1ccc(-n2cnc3cc(Cl)ccc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2cnc3ccc(Cl)cc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2cnc3ccc(F)cc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2cnc3ccc(NS(=O)[O-])cc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/2C22H16ClFN2O4S2.2C21H13Cl2FN2O4S2.C21H13ClF2N2O4S2.C21H15ClFN3O6S3/c2*1-13-2-4-16-18(8-13)25-12-26(22(16)28)19-5-3-14(10-17(19)24)9-15(27)11-32(29,30)21-7-6-20(23)31-21;22-13-2-3-17-15(9-13)21(28)26(11-25-17)18-4-1-12(8-16(18)24)7-14(27)10-32(29,30)20-6-5-19(23)31-20;22-13-2-3-15-17(9-13)25-11-26(21(15)28)18-4-1-12(8-16(18)24)7-14(27)10-32(29,30)20-6-5-19(23)31-20;22-19-5-6-20(31-19)32(29,30)10-14(27)7-12-1-4-18(16(24)8-12)26-11-25-17-3-2-13(23)9-15(17)21(26)28;22-19-5-6-20(33-19)35(31,32)10-14(27)7-12-1-4-18(16(23)8-12)26-11-24-17-3-2-13(25-34(29)30)9-15(17)21(26)28/h2*2-8,10,12H,9,11H2,1H3;3*1-6,8-9,11H,7,10H2;1-6,8-9,11,25H,7,10H2,(H,29,30)/p-1
InChIKeyNQWLRXMSRGDDJX-UHFFFAOYSA-M
MW3054.63 g/mol
LogP24.22
Rot. Bonds38

About 6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;7-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-fluoroquinazolin-4-one;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-4-oxo-6-(sulfinatoamino)quinazoline

6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;7-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-fluoroquinazolin-4-one;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-4-oxo-6-(sulfinatoamino)quinazoline (PubChem CID 157072515) has the molecular formula C128H85Cl8F7N13O26S13- and a molecular weight of 3054.63 g/mol. Its IUPAC name is 6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;7-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-fluoroquinazolin-4-one;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-4-oxo-6-(sulfinatoamino)quinazoline.

Molecular Properties

Compound Name6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;7-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-fluoroquinazolin-4-one;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-4-oxo-6-(sulfinatoamino)quinazoline
PubChem CID157072515
Molecular FormulaC128H85Cl8F7N13O26S13-
Molecular Weight3054.63 g/mol
Exact Mass3047.95
IUPAC Name6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;7-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-fluoroquinazolin-4-one;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-4-oxo-6-(sulfinatoamino)quinazoline
SMILESCc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3F)cnc2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3F)cnc2c1.O=C(Cc1ccc(-n2cnc3cc(Cl)ccc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2cnc3ccc(Cl)cc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2cnc3ccc(F)cc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2cnc3ccc(NS(=O)[O-])cc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/2C22H16ClFN2O4S2.2C21H13Cl2FN2O4S2.C21H13ClF2N2O4S2.C21H15ClFN3O6S3/c2*1-13-2-4-16-18(8-13)25-12-26(22(16)28)19-5-3-14(10-17(19)24)9-15(27)11-32(29,30)21-7-6-20(23)31-21;22-13-2-3-17-15(9-13)21(28)26(11-25-17)18-4-1-12(8-16(18)24)7-14(27)10-32(29,30)20-6-5-19(23)31-20;22-13-2-3-15-17(9-13)25-11-26(21(15)28)18-4-1-12(8-16(18)24)7-14(27)10-32(29,30)20-6-5-19(23)31-20;22-19-5-6-20(31-19)32(29,30)10-14(27)7-12-1-4-18(16(24)8-12)26-11-25-17-3-2-13(23)9-15(17)21(26)28;22-19-5-6-20(33-19)35(31,32)10-14(27)7-12-1-4-18(16(23)8-12)26-11-24-17-3-2-13(25-34(29)30)9-15(17)21(26)28/h2*2-8,10,12H,9,11H2,1H3;3*1-6,8-9,11H,7,10H2;1-6,8-9,11,25H,7,10H2,(H,29,30)/p-1
InChIKeyNQWLRXMSRGDDJX-UHFFFAOYSA-M
XLogP24.22
TPSA568.76 Ų
H-Bond Donors1
H-Bond Acceptors44
Rotatable Bonds38
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003054.63
LogP ≤ 524.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;7-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-fluoroquinazolin-4-one;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-4-oxo-6-(sulfinatoamino)quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;7-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-fluoroquinazolin-4-one;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-4-oxo-6-(sulfinatoamino)quinazoline?
The IUPAC name of 6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;7-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-fluoroquinazolin-4-one;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-4-oxo-6-(sulfinatoamino)quinazoline (CID 157072515) is 6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;7-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-fluoroquinazolin-4-one;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-4-oxo-6-(sulfinatoamino)quinazoline.
What is the SMILES notation for 6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;7-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-fluoroquinazolin-4-one;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-4-oxo-6-(sulfinatoamino)quinazoline?
The canonical SMILES for 6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;7-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-fluoroquinazolin-4-one;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-4-oxo-6-(sulfinatoamino)quinazoline is Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3F)cnc2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3F)cnc2c1.O=C(Cc1ccc(-n2cnc3cc(Cl)ccc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2cnc3ccc(Cl)cc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2cnc3ccc(F)cc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2cnc3ccc(NS(=O)[O-])cc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;7-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-fluoroquinazolin-4-one;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-4-oxo-6-(sulfinatoamino)quinazoline?
The InChIKey is NQWLRXMSRGDDJX-UHFFFAOYSA-M. The full InChI is InChI=1S/2C22H16ClFN2O4S2.2C21H13Cl2FN2O4S2.C21H13ClF2N2O4S2.C21H15ClFN3O6S3/c2*1-13-2-4-16-18(8-13)25-12-26(22(16)28)19-5-3-14(10-17(19)24)9-15(27)11-32(29,30)21-7-6-20(23)31-21;22-13-2-3-17-15(9-13)21(28)26(11-25-17)18-4-1-12(8-16(18)24)7-14(27)10-32(29,30)20-6-5-19(23)31-20;22-13-2-3-15-17(9-13)25-11-26(21(15)28)18-4-1-12(8-16(18)24)7-14(27)10-32(29,30)20-6-5-19(23)31-20;22-19-5-6-20(31-19)32(29,30)10-14(27)7-12-1-4-18(16(24)8-12)26-11-25-17-3-2-13(23)9-15(17)21(26)28;22-19-5-6-20(33-19)35(31,32)10-14(27)7-12-1-4-18(16(23)8-12)26-11-24-17-3-2-13(25-34(29)30)9-15(17)21(26)28/h2*2-8,10,12H,9,11H2,1H3;3*1-6,8-9,11H,7,10H2;1-6,8-9,11,25H,7,10H2,(H,29,30)/p-1.
What are the key properties of 6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;7-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-fluoroquinazolin-4-one;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-4-oxo-6-(sulfinatoamino)quinazoline?
6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;7-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-fluoroquinazolin-4-one;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-4-oxo-6-(sulfinatoamino)quinazoline has a molecular weight of 3054.63 g/mol, XLogP of 24.22, 38 rotatable bonds, 1 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;7-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]quinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-fluoroquinazolin-4-one;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-4-oxo-6-(sulfinatoamino)quinazoline is sourced from PubChem (CID 157072515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).