2-[(3-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

C16H15NO3S — CID 827749

IUPAC2-[(3-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
SMILESCc1cccc(C(=O)Nc2sc3c(c2C(=O)O)CCC3)c1
InChIInChI=1S/C16H15NO3S/c1-9-4-2-5-10(8-9)14(18)17-15-13(16(19)20)11-6-3-7-12(11)21-15/h2,4-5,8H,3,6-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyATOWWQNUFHSVDL-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.50
Rot. Bonds3

About 2-[(3-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

2-[(3-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (PubChem CID 827749) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[(3-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
PubChem CID827749
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name2-[(3-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
SMILESCc1cccc(C(=O)Nc2sc3c(c2C(=O)O)CCC3)c1
InChIInChI=1S/C16H15NO3S/c1-9-4-2-5-10(8-9)14(18)17-15-13(16(19)20)11-6-3-7-12(11)21-15/h2,4-5,8H,3,6-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyATOWWQNUFHSVDL-UHFFFAOYSA-N
XLogP3.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-2-[(2E)-3-(thiophen-2-yl)prop-2-enamido]thiophene-3-carboxylic acid
CID 1177253
2-Acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 540569
4-(4-Bromophenyl)-2-[(3-methylbenzoyl)amino]-3-thiophenecarboxylic acid
CID 1806168
2-Benzamido-5-phenylthiophene-3-carboxylic acid
CID 709215
2-[(3-Methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 747204
2-benzamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 755449
2-(2,2-Dimethyl-propionylamino)-5-phenyl-thiophene-3-carboxylic acid
CID 762466
2-(4-Fluoro-benzoylamino)-4-phenyl-thiophene-3-carboxylic acid
CID 829695
2-(4-Fluorobenzamido)-4-(p-tolyl)thiophene-3-carboxylic acid
CID 1353686
2-[(2-Fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2063873
2-(Thiophene-2-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 703864
2-(4-Methylbenzamido)-4-phenylthiophene-3-carboxylic acid
CID 709222

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(3-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (CID 827749) is 2-[(3-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(3-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(3-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid is Cc1cccc(C(=O)Nc2sc3c(c2C(=O)O)CCC3)c1.
What is the InChIKey of 2-[(3-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The InChIKey is ATOWWQNUFHSVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-9-4-2-5-10(8-9)14(18)17-15-13(16(19)20)11-6-3-7-12(11)21-15/h2,4-5,8H,3,6-7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(3-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
2-[(3-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid is sourced from PubChem (CID 827749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).