4-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-1-benzazepine-2,5-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-hydroxyindol-1-ium-3-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]inden-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]indol-3-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinolin-4-one

C109H71Cl9FN4O22S10+ — CID 159047453

IUPAC4-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-1-benzazepine-2,5-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-hydroxyindol-1-ium-3-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]inden-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]indol-3-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinolin-4-one
SMILESO=C(Cc1ccc(-c2c[nH]c3ccccc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-c2cc(=O)[nH]c3ccccc3c2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(C2=Cc3ccccc3C2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(C2=Nc3ccccc3C2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(C2=[N+](O)c3ccccc3C2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C23H15Cl2NO5S2.C22H14Cl2O4S2.C22H15ClFNO4S2.C21H14Cl2NO5S2.C21H13Cl2NO4S2/c24-18-10-13(9-14(27)12-33(30,31)22-8-7-20(25)32-22)5-6-15(18)17-11-21(28)26-19-4-2-1-3-16(19)23(17)29;23-19-10-13(9-15(25)12-30(27,28)21-8-7-20(24)29-21)5-6-17(19)18-11-14-3-1-2-4-16(14)22(18)26;23-20-7-8-21(30-20)31(28,29)12-14(26)9-13-5-6-15(18(24)10-13)17-11-25-19-4-2-1-3-16(19)22(17)27;22-16-10-12(9-13(25)11-31(28,29)19-8-7-18(23)30-19)5-6-14(16)20-21(26)15-3-1-2-4-17(15)24(20)27;22-16-10-12(9-13(25)11-30(27,28)19-8-7-18(23)29-19)5-6-14(16)20-21(26)15-3-1-2-4-17(15)24-20/h1-8,10-11H,9,12H2,(H,26,28);1-8,10-11H,9,12H2;1-8,10-11H,9,12H2,(H,25,27);1-8,10,27H,9,11H2;1-8,10H,9,11H2/q;;;+1;
InChIKeyTWSKKENNVVGBFY-UHFFFAOYSA-N
MW2447.52 g/mol
LogP23.84
Rot. Bonds30

About 4-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-1-benzazepine-2,5-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-hydroxyindol-1-ium-3-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]inden-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]indol-3-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinolin-4-one

4-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-1-benzazepine-2,5-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-hydroxyindol-1-ium-3-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]inden-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]indol-3-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinolin-4-one (PubChem CID 159047453) has the molecular formula C109H71Cl9FN4O22S10+ and a molecular weight of 2447.52 g/mol. Its IUPAC name is 4-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-1-benzazepine-2,5-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-hydroxyindol-1-ium-3-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]inden-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]indol-3-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name4-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-1-benzazepine-2,5-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-hydroxyindol-1-ium-3-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]inden-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]indol-3-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinolin-4-one
PubChem CID159047453
Molecular FormulaC109H71Cl9FN4O22S10+
Molecular Weight2447.52 g/mol
Exact Mass2440.89
IUPAC Name4-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-1-benzazepine-2,5-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-hydroxyindol-1-ium-3-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]inden-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]indol-3-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinolin-4-one
SMILESO=C(Cc1ccc(-c2c[nH]c3ccccc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-c2cc(=O)[nH]c3ccccc3c2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(C2=Cc3ccccc3C2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(C2=Nc3ccccc3C2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(C2=[N+](O)c3ccccc3C2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C23H15Cl2NO5S2.C22H14Cl2O4S2.C22H15ClFNO4S2.C21H14Cl2NO5S2.C21H13Cl2NO4S2/c24-18-10-13(9-14(27)12-33(30,31)22-8-7-20(25)32-22)5-6-15(18)17-11-21(28)26-19-4-2-1-3-16(19)23(17)29;23-19-10-13(9-15(25)12-30(27,28)21-8-7-20(24)29-21)5-6-17(19)18-11-14-3-1-2-4-16(14)22(18)26;23-20-7-8-21(30-20)31(28,29)12-14(26)9-13-5-6-15(18(24)10-13)17-11-25-19-4-2-1-3-16(19)22(17)27;22-16-10-12(9-13(25)11-31(28,29)19-8-7-18(23)30-19)5-6-14(16)20-21(26)15-3-1-2-4-17(15)24(20)27;22-16-10-12(9-13(25)11-30(27,28)19-8-7-18(23)29-19)5-6-14(16)20-21(26)15-3-1-2-4-17(15)24-20/h1-8,10-11H,9,12H2,(H,26,28);1-8,10-11H,9,12H2;1-8,10-11H,9,12H2,(H,25,27);1-8,10,27H,9,11H2;1-8,10H,9,11H2/q;;;+1;
InChIKeyTWSKKENNVVGBFY-UHFFFAOYSA-N
XLogP23.84
TPSA425.65 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds30
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002447.52
LogP ≤ 523.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-1-benzazepine-2,5-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-hydroxyindol-1-ium-3-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]inden-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]indol-3-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-1-benzazepine-2,5-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-hydroxyindol-1-ium-3-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]inden-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]indol-3-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinolin-4-one?
The IUPAC name of 4-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-1-benzazepine-2,5-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-hydroxyindol-1-ium-3-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]inden-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]indol-3-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinolin-4-one (CID 159047453) is 4-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-1-benzazepine-2,5-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-hydroxyindol-1-ium-3-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]inden-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]indol-3-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinolin-4-one.
What is the SMILES notation for 4-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-1-benzazepine-2,5-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-hydroxyindol-1-ium-3-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]inden-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]indol-3-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinolin-4-one?
The canonical SMILES for 4-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-1-benzazepine-2,5-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-hydroxyindol-1-ium-3-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]inden-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]indol-3-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinolin-4-one is O=C(Cc1ccc(-c2c[nH]c3ccccc3c2=O)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-c2cc(=O)[nH]c3ccccc3c2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(C2=Cc3ccccc3C2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(C2=Nc3ccccc3C2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(C2=[N+](O)c3ccccc3C2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 4-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-1-benzazepine-2,5-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-hydroxyindol-1-ium-3-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]inden-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]indol-3-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinolin-4-one?
The InChIKey is TWSKKENNVVGBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2NO5S2.C22H14Cl2O4S2.C22H15ClFNO4S2.C21H14Cl2NO5S2.C21H13Cl2NO4S2/c24-18-10-13(9-14(27)12-33(30,31)22-8-7-20(25)32-22)5-6-15(18)17-11-21(28)26-19-4-2-1-3-16(19)23(17)29;23-19-10-13(9-15(25)12-30(27,28)21-8-7-20(24)29-21)5-6-17(19)18-11-14-3-1-2-4-16(14)22(18)26;23-20-7-8-21(30-20)31(28,29)12-14(26)9-13-5-6-15(18(24)10-13)17-11-25-19-4-2-1-3-16(19)22(17)27;22-16-10-12(9-13(25)11-31(28,29)19-8-7-18(23)30-19)5-6-14(16)20-21(26)15-3-1-2-4-17(15)24(20)27;22-16-10-12(9-13(25)11-30(27,28)19-8-7-18(23)29-19)5-6-14(16)20-21(26)15-3-1-2-4-17(15)24-20/h1-8,10-11H,9,12H2,(H,26,28);1-8,10-11H,9,12H2;1-8,10-11H,9,12H2,(H,25,27);1-8,10,27H,9,11H2;1-8,10H,9,11H2/q;;;+1;.
What are the key properties of 4-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-1-benzazepine-2,5-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-hydroxyindol-1-ium-3-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]inden-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]indol-3-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinolin-4-one?
4-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-1-benzazepine-2,5-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-hydroxyindol-1-ium-3-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]inden-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]indol-3-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinolin-4-one has a molecular weight of 2447.52 g/mol, XLogP of 23.84, 30 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-1-benzazepine-2,5-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-hydroxyindol-1-ium-3-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]inden-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]indol-3-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-quinolin-4-one is sourced from PubChem (CID 159047453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).