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

C19H21NO3S — CID 2055896

IUPAC2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCC3)cc1
InChIInChI=1S/C19H21NO3S/c1-19(2,3)12-9-7-11(8-10-12)16(21)20-17-15(18(22)23)13-5-4-6-14(13)24-17/h7-10H,4-6H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyGOYXMRWLLJEHAV-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.48
Rot. Bonds3

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

2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (PubChem CID 2055896) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
PubChem CID2055896
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCC3)cc1
InChIInChI=1S/C19H21NO3S/c1-19(2,3)12-9-7-11(8-10-12)16(21)20-17-15(18(22)23)13-5-4-6-14(13)24-17/h7-10H,4-6H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyGOYXMRWLLJEHAV-UHFFFAOYSA-N
XLogP4.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.48
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-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-(2-Chlorobenzamido)-4-(p-tolyl)thiophene-3-carboxylic acid
CID 1353745
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
2-(2-chlorobenzamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
CID 724880

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (CID 2055896) is 2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid is CC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCC3)cc1.
What is the InChIKey of 2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The InChIKey is GOYXMRWLLJEHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-19(2,3)12-9-7-11(8-10-12)16(21)20-17-15(18(22)23)13-5-4-6-14(13)24-17/h7-10H,4-6H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid has a molecular weight of 343.45 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid is sourced from PubChem (CID 2055896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).