2-[(2-acetyl-5-tert-butylthiophen-3-yl)carbamoyl]benzoic acid

C18H19NO4S — CID 2808307

IUPAC2-[(2-acetyl-5-tert-butylthiophen-3-yl)carbamoyl]benzoic acid
SMILESCC(=O)c1sc(C(C)(C)C)cc1NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C18H19NO4S/c1-10(20)15-13(9-14(24-15)18(2,3)4)19-16(21)11-7-5-6-8-12(11)17(22)23/h5-9H,1-4H3,(H,19,21)(H,22,23)
InChIKeyFQRPHLJLYPTTQW-UHFFFAOYSA-N
MW345.42 g/mol
LogP4.20
Rot. Bonds4

About 2-[(2-acetyl-5-tert-butylthiophen-3-yl)carbamoyl]benzoic acid

2-[(2-acetyl-5-tert-butylthiophen-3-yl)carbamoyl]benzoic acid (PubChem CID 2808307) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-[(2-acetyl-5-tert-butylthiophen-3-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-acetyl-5-tert-butylthiophen-3-yl)carbamoyl]benzoic acid
PubChem CID2808307
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name2-[(2-acetyl-5-tert-butylthiophen-3-yl)carbamoyl]benzoic acid
SMILESCC(=O)c1sc(C(C)(C)C)cc1NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C18H19NO4S/c1-10(20)15-13(9-14(24-15)18(2,3)4)19-16(21)11-7-5-6-8-12(11)17(22)23/h5-9H,1-4H3,(H,19,21)(H,22,23)
InChIKeyFQRPHLJLYPTTQW-UHFFFAOYSA-N
XLogP4.20
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Thiophene-2-amido)benzoic acid
CID 643302
3-[(4-phenylphenyl)carbamoyl]thiophene-2-carboxylic Acid
CID 9861992
2-(2,2-Dimethyl-propionylamino)-5-phenyl-thiophene-3-carboxylic acid
CID 762466
NEP inhibitor, 6k
CID 9797197
3-Benzamidothiophene-2-carboxylic acid
CID 2764129
2-[[5-(4-Tert-butylphenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid
CID 2810296
2-({[5-(4-Chlorophenyl)-2-(methoxycarbonyl)-3-thienyl]amino}carbonyl)benzoic acid
CID 2814791
(E)-4-[[5-(4-tert-butylphenyl)-2-methoxycarbonylthiophen-3-yl]amino]-4-oxobut-2-enoic acid
CID 5714545
3-[(3-Fluorobenzoyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 16012569
2-({[2-(Methoxycarbonyl)-3-thienyl]amino}carbonyl)benzoic acid
CID 2808294
N-(2-Acetylthiophen-3-yl)phthalamic acid
CID 2808378
3-[(2,4-Dimethyl-benzoyl)-methyl-amino]-5-phenyl-thiophene-2-carboxylic acid
CID 503533

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetyl-5-tert-butylthiophen-3-yl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(2-acetyl-5-tert-butylthiophen-3-yl)carbamoyl]benzoic acid (CID 2808307) is 2-[(2-acetyl-5-tert-butylthiophen-3-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(2-acetyl-5-tert-butylthiophen-3-yl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(2-acetyl-5-tert-butylthiophen-3-yl)carbamoyl]benzoic acid is CC(=O)c1sc(C(C)(C)C)cc1NC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(2-acetyl-5-tert-butylthiophen-3-yl)carbamoyl]benzoic acid?
The InChIKey is FQRPHLJLYPTTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-10(20)15-13(9-14(24-15)18(2,3)4)19-16(21)11-7-5-6-8-12(11)17(22)23/h5-9H,1-4H3,(H,19,21)(H,22,23).
What are the key properties of 2-[(2-acetyl-5-tert-butylthiophen-3-yl)carbamoyl]benzoic acid?
2-[(2-acetyl-5-tert-butylthiophen-3-yl)carbamoyl]benzoic acid has a molecular weight of 345.42 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetyl-5-tert-butylthiophen-3-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 2808307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).