3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid

C18H18N2O4S2 — CID 45154256

IUPAC3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)Nc2sc3c(c2C#N)CCCC3)c1C
InChIInChI=1S/C18H18N2O4S2/c1-10-7-12(18(21)22)8-16(11(10)2)26(23,24)20-17-14(9-19)13-5-3-4-6-15(13)25-17/h7-8,20H,3-6H2,1-2H3,(H,21,22)
InChIKeyMPHAYCRQTJCWCX-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.61
Rot. Bonds4

About 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid

3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid (PubChem CID 45154256) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid
PubChem CID45154256
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC Name3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)Nc2sc3c(c2C#N)CCCC3)c1C
InChIInChI=1S/C18H18N2O4S2/c1-10-7-12(18(21)22)8-16(11(10)2)26(23,24)20-17-14(9-19)13-5-3-4-6-15(13)25-17/h7-8,20H,3-6H2,1-2H3,(H,21,22)
InChIKeyMPHAYCRQTJCWCX-UHFFFAOYSA-N
XLogP3.61
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid?
The IUPAC name of 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid (CID 45154256) is 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)Nc2sc3c(c2C#N)CCCC3)c1C.
What is the InChIKey of 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid?
The InChIKey is MPHAYCRQTJCWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c1-10-7-12(18(21)22)8-16(11(10)2)26(23,24)20-17-14(9-19)13-5-3-4-6-15(13)25-17/h7-8,20H,3-6H2,1-2H3,(H,21,22).
What are the key properties of 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid?
3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid has a molecular weight of 390.49 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid is sourced from PubChem (CID 45154256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).