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

C16H13Cl2NO3S — CID 28859093

IUPAC2-[(3,4-dichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl2NO3S/c17-10-6-5-8(7-11(10)18)14(20)19-15-13(16(21)22)9-3-1-2-4-12(9)23-15/h5-7H,1-4H2,(H,19,20)(H,21,22)
InChIKeySXSSACBPGLZGGY-UHFFFAOYSA-N
MW370.26 g/mol
LogP4.88
Rot. Bonds3

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

2-[(3,4-dichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 28859093) has the molecular formula C16H13Cl2NO3S and a molecular weight of 370.26 g/mol. Its IUPAC name is 2-[(3,4-dichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-dichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID28859093
Molecular FormulaC16H13Cl2NO3S
Molecular Weight370.26 g/mol
Exact Mass369.00
IUPAC Name2-[(3,4-dichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl2NO3S/c17-10-6-5-8(7-11(10)18)14(20)19-15-13(16(21)22)9-3-1-2-4-12(9)23-15/h5-7H,1-4H2,(H,19,20)(H,21,22)
InChIKeySXSSACBPGLZGGY-UHFFFAOYSA-N
XLogP4.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,4-dichlorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5215688
2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 827845
3,4-dichloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 674018
2-[(3-acetamidobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 28859200
2-(pyrimidine-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 102921381
2-[(4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 760014
2-[(4-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860334
2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4293692
2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4990020
2-(1,3-thiazole-4-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 63023194
2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2063873
2-[(2,3,6-trichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19171118

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[(3,4-dichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 28859093) is 2-[(3,4-dichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(3,4-dichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[(3,4-dichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is SXSSACBPGLZGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO3S/c17-10-6-5-8(7-11(10)18)14(20)19-15-13(16(21)22)9-3-1-2-4-12(9)23-15/h5-7H,1-4H2,(H,19,20)(H,21,22).
What are the key properties of 2-[(3,4-dichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-[(3,4-dichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 370.26 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 28859093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).