2-[(3-methoxyphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C16H17NO5S2 — CID 56961398

IUPAC2-[(3-methoxyphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCOc1cccc(S(=O)(=O)Nc2sc3c(c2C(=O)O)CCCC3)c1
InChIInChI=1S/C16H17NO5S2/c1-22-10-5-4-6-11(9-10)24(20,21)17-15-14(16(18)19)12-7-2-3-8-13(12)23-15/h4-6,9,17H,2-3,7-8H2,1H3,(H,18,19)
InChIKeyOPUVCTAIWBDNQR-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.13
Rot. Bonds5

About 2-[(3-methoxyphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-[(3-methoxyphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 56961398) has the molecular formula C16H17NO5S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID56961398
Molecular FormulaC16H17NO5S2
Molecular Weight367.45 g/mol
Exact Mass367.05
IUPAC Name2-[(3-methoxyphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCOc1cccc(S(=O)(=O)Nc2sc3c(c2C(=O)O)CCCC3)c1
InChIInChI=1S/C16H17NO5S2/c1-22-10-5-4-6-11(9-10)24(20,21)17-15-14(16(18)19)12-7-2-3-8-13(12)23-15/h4-6,9,17H,2-3,7-8H2,1H3,(H,18,19)
InChIKeyOPUVCTAIWBDNQR-UHFFFAOYSA-N
XLogP3.13
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3-methoxyphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860277
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860339
propan-2-yl 2-(benzenesulfonamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1221218
methyl 2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2239666
2-[(2,5-dimethoxyphenyl)sulfonylamino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 35539470
2-[(3,4-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2106313
2-[(4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 760014
2-[(5-chlorothiophen-2-yl)sulfonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 43343863
2-[(3-nitrophenyl)sulfonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 19203747
4-[(3-methoxyphenyl)sulfonylamino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82877622
2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1220084
methyl 2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55686318

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[(3-methoxyphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 56961398) is 2-[(3-methoxyphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(3-methoxyphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[(3-methoxyphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is COc1cccc(S(=O)(=O)Nc2sc3c(c2C(=O)O)CCCC3)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is OPUVCTAIWBDNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S2/c1-22-10-5-4-6-11(9-10)24(20,21)17-15-14(16(18)19)12-7-2-3-8-13(12)23-15/h4-6,9,17H,2-3,7-8H2,1H3,(H,18,19).
What are the key properties of 2-[(3-methoxyphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-[(3-methoxyphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 56961398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).