4-[[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid

C23H19N3O5S2 — CID 2203542

IUPAC4-[[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid
SMILESN#Cc1c(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)c2)sc2c1CCCC2
InChIInChI=1S/C23H19N3O5S2/c24-13-19-18-6-1-2-7-20(18)32-22(19)25-21(27)15-4-3-5-17(12-15)33(30,31)26-16-10-8-14(9-11-16)23(28)29/h3-5,8-12,26H,1-2,6-7H2,(H,25,27)(H,28,29)
InChIKeyGYKLQZOUNYFRKC-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.25
Rot. Bonds6

About 4-[[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid

4-[[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid (PubChem CID 2203542) has the molecular formula C23H19N3O5S2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 4-[[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid
PubChem CID2203542
Molecular FormulaC23H19N3O5S2
Molecular Weight481.56 g/mol
Exact Mass481.08
IUPAC Name4-[[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid
SMILESN#Cc1c(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)c2)sc2c1CCCC2
InChIInChI=1S/C23H19N3O5S2/c24-13-19-18-6-1-2-7-20(18)32-22(19)25-21(27)15-4-3-5-17(12-15)33(30,31)26-16-10-8-14(9-11-16)23(28)29/h3-5,8-12,26H,1-2,6-7H2,(H,25,27)(H,28,29)
InChIKeyGYKLQZOUNYFRKC-UHFFFAOYSA-N
XLogP4.25
TPSA136.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 4-[[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid (CID 2203542) is 4-[[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 4-[[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid is N#Cc1c(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)c2)sc2c1CCCC2.
What is the InChIKey of 4-[[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid?
The InChIKey is GYKLQZOUNYFRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S2/c24-13-19-18-6-1-2-7-20(18)32-22(19)25-21(27)15-4-3-5-17(12-15)33(30,31)26-16-10-8-14(9-11-16)23(28)29/h3-5,8-12,26H,1-2,6-7H2,(H,25,27)(H,28,29).
What are the key properties of 4-[[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid?
4-[[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid has a molecular weight of 481.56 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 2203542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).