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

C18H17NO5S — CID 1011051

IUPAC2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid
SMILESCOC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc2c1CCCC2
InChIInChI=1S/C18H17NO5S/c1-24-18(23)14-12-8-4-5-9-13(12)25-16(14)19-15(20)10-6-2-3-7-11(10)17(21)22/h2-3,6-7H,4-5,8-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyANXYOBHIZNWSLI-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.36
Rot. Bonds4

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

2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid (PubChem CID 1011051) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid
PubChem CID1011051
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid
SMILESCOC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc2c1CCCC2
InChIInChI=1S/C18H17NO5S/c1-24-18(23)14-12-8-4-5-9-13(12)25-16(14)19-15(20)10-6-2-3-7-11(10)17(21)22/h2-3,6-7H,4-5,8-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyANXYOBHIZNWSLI-UHFFFAOYSA-N
XLogP3.36
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid (CID 1011051) is 2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid is COC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc2c1CCCC2.
What is the InChIKey of 2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid?
The InChIKey is ANXYOBHIZNWSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-24-18(23)14-12-8-4-5-9-13(12)25-16(14)19-15(20)10-6-2-3-7-11(10)17(21)22/h2-3,6-7H,4-5,8-9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid?
2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid has a molecular weight of 359.40 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 1011051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).