2-[[5-(4-tert-butylphenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid

C24H23NO5S — CID 2810296

IUPAC2-[[5-(4-tert-butylphenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid
SMILESCOC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C24H23NO5S/c1-24(2,3)15-11-9-14(10-12-15)19-13-18(20(31-19)23(29)30-4)25-21(26)16-7-5-6-8-17(16)22(27)28/h5-13H,1-4H3,(H,25,26)(H,27,28)
InChIKeyDIPNBHWEKWQSCY-UHFFFAOYSA-N
MW437.52 g/mol
LogP5.45
Rot. Bonds5

About 2-[[5-(4-tert-butylphenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid

2-[[5-(4-tert-butylphenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid (PubChem CID 2810296) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid
PubChem CID2810296
Molecular FormulaC24H23NO5S
Molecular Weight437.52 g/mol
Exact Mass437.13
IUPAC Name2-[[5-(4-tert-butylphenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid
SMILESCOC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C24H23NO5S/c1-24(2,3)15-11-9-14(10-12-15)19-13-18(20(31-19)23(29)30-4)25-21(26)16-7-5-6-8-17(16)22(27)28/h5-13H,1-4H3,(H,25,26)(H,27,28)
InChIKeyDIPNBHWEKWQSCY-UHFFFAOYSA-N
XLogP5.45
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Isopropyl(4-Methylbenzoyl)Amino)-5-Phenylthiophene-2-Carboxylic Acid
CID 503535
Methyl 3-[(4-isopropylbenzoyl)amino]-2-thiophenecarboxylate
CID 896134
Methyl 3-acetamido-5-phenylthiophene-2-carboxylate
CID 4114774
2-[(2-Acetyl-5-tert-butylthiophen-3-yl)carbamoyl]benzoic acid
CID 2808307
2-{[2-(Methoxycarbonyl)thiophen-3-yl]carbamoyl}cyclohexanecarboxylic acid
CID 2933845
4-{[4-(4-Isopropylphenyl)-3-(methoxycarbonyl)-5-methyl-2-thienyl]amino}-4-oxo-2-butenoic acid
CID 1002798
4-{[4-(3,4-Dimethylphenyl)-3-(ethoxycarbonyl)-5-methyl-2-thienyl]amino}-4-oxo-2-butenoic acid
CID 1002810
6-({[4-(3,4-Dimethylphenyl)-3-(ethoxycarbonyl)thien-2-yl]amino}carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 4151814
2-({[3-(Methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)benzoic acid
CID 1011051
Methyl 3-[2-(naphthalen-2-YL)acetamido]thiophene-2-carboxylate
CID 26704995
3-[Methyl-(4-methyl-benzoyl)-amino]-5-phenyl-thiophene-2-carboxylic acid
CID 503528
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-[[5-(4-tert-butylphenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid (CID 2810296) is 2-[[5-(4-tert-butylphenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid is COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid?
The InChIKey is DIPNBHWEKWQSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S/c1-24(2,3)15-11-9-14(10-12-15)19-13-18(20(31-19)23(29)30-4)25-21(26)16-7-5-6-8-17(16)22(27)28/h5-13H,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[5-(4-tert-butylphenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid?
2-[[5-(4-tert-butylphenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid has a molecular weight of 437.52 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 2810296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).