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

C18H16N2O3S — CID 3165186

IUPAC2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid
SMILESCC1CCc2c(sc(NC(=O)c3ccccc3C(=O)O)c2C#N)C1
InChIInChI=1S/C18H16N2O3S/c1-10-6-7-11-14(9-19)17(24-15(11)8-10)20-16(21)12-4-2-3-5-13(12)18(22)23/h2-5,10H,6-8H2,1H3,(H,20,21)(H,22,23)
InChIKeyVEFDDNXLAAAOIT-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.70
Rot. Bonds3

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

2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid (PubChem CID 3165186) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid
PubChem CID3165186
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid
SMILESCC1CCc2c(sc(NC(=O)c3ccccc3C(=O)O)c2C#N)C1
InChIInChI=1S/C18H16N2O3S/c1-10-6-7-11-14(9-19)17(24-15(11)8-10)20-16(21)12-4-2-3-5-13(12)18(22)23/h2-5,10H,6-8H2,1H3,(H,20,21)(H,22,23)
InChIKeyVEFDDNXLAAAOIT-UHFFFAOYSA-N
XLogP3.70
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid (CID 3165186) is 2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid is CC1CCc2c(sc(NC(=O)c3ccccc3C(=O)O)c2C#N)C1.
What is the InChIKey of 2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid?
The InChIKey is VEFDDNXLAAAOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-10-6-7-11-14(9-19)17(24-15(11)8-10)20-16(21)12-4-2-3-5-13(12)18(22)23/h2-5,10H,6-8H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid?
2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid has a molecular weight of 340.40 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 3165186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).