3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(cyclopropylamino)-2-methylquinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N',2-dimethyl-4-oxoquinazoline-7-carboximidamide;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,7-dimethylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(ethylamino)-2-methylquinazolin-4-one

C119H98Cl5F5N14O20S10 — CID 157406090

IUPAC3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(cyclopropylamino)-2-methylquinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N',2-dimethyl-4-oxoquinazoline-7-carboximidamide;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,7-dimethylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(ethylamino)-2-methylquinazolin-4-one
SMILESC/N=C(\N)c1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3F)c(C)nc2c1.CCNc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3F)c(C)nc2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3F)c(C)nc2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3F)c(C)nc2c1.Cc1nc2cc(NC3CC3)ccc2c(=O)n1-c1ccc(CC(=O)CS(=O)(=O)c2ccc(Cl)s2)cc1F
InChIInChI=1S/C25H21ClFN3O4S2.C24H20ClFN4O4S2.C24H21ClFN3O4S2.2C23H18ClFN2O4S2/c1-14-28-21-12-17(29-16-3-4-16)5-6-19(21)25(32)30(14)22-7-2-15(11-20(22)27)10-18(31)13-36(33,34)24-9-8-23(26)35-24;1-13-29-19-11-15(23(27)28-2)4-5-17(19)24(32)30(13)20-6-3-14(10-18(20)26)9-16(31)12-36(33,34)22-8-7-21(25)35-22;1-3-27-16-5-6-18-20(12-16)28-14(2)29(24(18)31)21-7-4-15(11-19(21)26)10-17(30)13-35(32,33)23-9-8-22(25)34-23;2*1-13-3-5-17-19(9-13)26-14(2)27(23(17)29)20-6-4-15(11-18(20)25)10-16(28)12-33(30,31)22-8-7-21(24)32-22/h2,5-9,11-12,16,29H,3-4,10,13H2,1H3;3-8,10-11H,9,12H2,1-2H3,(H2,27,28);4-9,11-12,27H,3,10,13H2,1-2H3;2*3-9,11H,10,12H2,1-2H3
InChIKeyBNSQKKMZNGGYIX-UHFFFAOYSA-N
MW2637.10 g/mol
LogP21.63
Rot. Bonds35

About 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(cyclopropylamino)-2-methylquinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N',2-dimethyl-4-oxoquinazoline-7-carboximidamide;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,7-dimethylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(ethylamino)-2-methylquinazolin-4-one

3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(cyclopropylamino)-2-methylquinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N',2-dimethyl-4-oxoquinazoline-7-carboximidamide;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,7-dimethylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(ethylamino)-2-methylquinazolin-4-one (PubChem CID 157406090) has the molecular formula C119H98Cl5F5N14O20S10 and a molecular weight of 2637.10 g/mol. Its IUPAC name is 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(cyclopropylamino)-2-methylquinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N',2-dimethyl-4-oxoquinazoline-7-carboximidamide;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,7-dimethylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(ethylamino)-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(cyclopropylamino)-2-methylquinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N',2-dimethyl-4-oxoquinazoline-7-carboximidamide;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,7-dimethylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(ethylamino)-2-methylquinazolin-4-one
PubChem CID157406090
Molecular FormulaC119H98Cl5F5N14O20S10
Molecular Weight2637.10 g/mol
Exact Mass2632.27
IUPAC Name3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(cyclopropylamino)-2-methylquinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N',2-dimethyl-4-oxoquinazoline-7-carboximidamide;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,7-dimethylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(ethylamino)-2-methylquinazolin-4-one
SMILESC/N=C(\N)c1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3F)c(C)nc2c1.CCNc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3F)c(C)nc2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3F)c(C)nc2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3F)c(C)nc2c1.Cc1nc2cc(NC3CC3)ccc2c(=O)n1-c1ccc(CC(=O)CS(=O)(=O)c2ccc(Cl)s2)cc1F
InChIInChI=1S/C25H21ClFN3O4S2.C24H20ClFN4O4S2.C24H21ClFN3O4S2.2C23H18ClFN2O4S2/c1-14-28-21-12-17(29-16-3-4-16)5-6-19(21)25(32)30(14)22-7-2-15(11-20(22)27)10-18(31)13-36(33,34)24-9-8-23(26)35-24;1-13-29-19-11-15(23(27)28-2)4-5-17(19)24(32)30(13)20-6-3-14(10-18(20)26)9-16(31)12-36(33,34)22-8-7-21(25)35-22;1-3-27-16-5-6-18-20(12-16)28-14(2)29(24(18)31)21-7-4-15(11-19(21)26)10-17(30)13-35(32,33)23-9-8-22(25)34-23;2*1-13-3-5-17-19(9-13)26-14(2)27(23(17)29)20-6-4-15(11-18(20)25)10-16(28)12-33(30,31)22-8-7-21(24)32-22/h2,5-9,11-12,16,29H,3-4,10,13H2,1H3;3-8,10-11H,9,12H2,1-2H3,(H2,27,28);4-9,11-12,27H,3,10,13H2,1-2H3;2*3-9,11H,10,12H2,1-2H3
InChIKeyBNSQKKMZNGGYIX-UHFFFAOYSA-N
XLogP21.63
TPSA492.94 Ų
H-Bond Donors3
H-Bond Acceptors38
Rotatable Bonds35
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002637.10
LogP ≤ 521.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(cyclopropylamino)-2-methylquinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N',2-dimethyl-4-oxoquinazoline-7-carboximidamide;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,7-dimethylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(ethylamino)-2-methylquinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(cyclopropylamino)-2-methylquinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N',2-dimethyl-4-oxoquinazoline-7-carboximidamide;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,7-dimethylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(ethylamino)-2-methylquinazolin-4-one?
The IUPAC name of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(cyclopropylamino)-2-methylquinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N',2-dimethyl-4-oxoquinazoline-7-carboximidamide;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,7-dimethylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(ethylamino)-2-methylquinazolin-4-one (CID 157406090) is 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(cyclopropylamino)-2-methylquinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N',2-dimethyl-4-oxoquinazoline-7-carboximidamide;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,7-dimethylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(ethylamino)-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(cyclopropylamino)-2-methylquinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N',2-dimethyl-4-oxoquinazoline-7-carboximidamide;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,7-dimethylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(ethylamino)-2-methylquinazolin-4-one?
The canonical SMILES for 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(cyclopropylamino)-2-methylquinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N',2-dimethyl-4-oxoquinazoline-7-carboximidamide;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,7-dimethylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(ethylamino)-2-methylquinazolin-4-one is C/N=C(\N)c1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3F)c(C)nc2c1.CCNc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3F)c(C)nc2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3F)c(C)nc2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3F)c(C)nc2c1.Cc1nc2cc(NC3CC3)ccc2c(=O)n1-c1ccc(CC(=O)CS(=O)(=O)c2ccc(Cl)s2)cc1F.
What is the InChIKey of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(cyclopropylamino)-2-methylquinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N',2-dimethyl-4-oxoquinazoline-7-carboximidamide;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,7-dimethylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(ethylamino)-2-methylquinazolin-4-one?
The InChIKey is BNSQKKMZNGGYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O4S2.C24H20ClFN4O4S2.C24H21ClFN3O4S2.2C23H18ClFN2O4S2/c1-14-28-21-12-17(29-16-3-4-16)5-6-19(21)25(32)30(14)22-7-2-15(11-20(22)27)10-18(31)13-36(33,34)24-9-8-23(26)35-24;1-13-29-19-11-15(23(27)28-2)4-5-17(19)24(32)30(13)20-6-3-14(10-18(20)26)9-16(31)12-36(33,34)22-8-7-21(25)35-22;1-3-27-16-5-6-18-20(12-16)28-14(2)29(24(18)31)21-7-4-15(11-19(21)26)10-17(30)13-35(32,33)23-9-8-22(25)34-23;2*1-13-3-5-17-19(9-13)26-14(2)27(23(17)29)20-6-4-15(11-18(20)25)10-16(28)12-33(30,31)22-8-7-21(24)32-22/h2,5-9,11-12,16,29H,3-4,10,13H2,1H3;3-8,10-11H,9,12H2,1-2H3,(H2,27,28);4-9,11-12,27H,3,10,13H2,1-2H3;2*3-9,11H,10,12H2,1-2H3.
What are the key properties of 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(cyclopropylamino)-2-methylquinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N',2-dimethyl-4-oxoquinazoline-7-carboximidamide;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,7-dimethylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(ethylamino)-2-methylquinazolin-4-one?
3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(cyclopropylamino)-2-methylquinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N',2-dimethyl-4-oxoquinazoline-7-carboximidamide;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,7-dimethylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(ethylamino)-2-methylquinazolin-4-one has a molecular weight of 2637.10 g/mol, XLogP of 21.63, 35 rotatable bonds, 3 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(cyclopropylamino)-2-methylquinazolin-4-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N',2-dimethyl-4-oxoquinazoline-7-carboximidamide;bis(3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,7-dimethylquinazolin-4-one);3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(ethylamino)-2-methylquinazolin-4-one is sourced from PubChem (CID 157406090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).