4-[(3-tert-butylphenyl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid

C27H23ClN2O4S — CID 155553845

IUPAC4-[(3-tert-butylphenyl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid
SMILESCC(C)(C)c1cccc(NC(=O)c2ccc(C(=O)O)c(NC(=O)c3sc4ccccc4c3Cl)c2)c1
InChIInChI=1S/C27H23ClN2O4S/c1-27(2,3)16-7-6-8-17(14-16)29-24(31)15-11-12-18(26(33)34)20(13-15)30-25(32)23-22(28)19-9-4-5-10-21(19)35-23/h4-14H,1-3H3,(H,29,31)(H,30,32)(H,33,34)
InChIKeyQUZLMLORSHFDMH-UHFFFAOYSA-N
MW507.01 g/mol
LogP7.05
Rot. Bonds5

About 4-[(3-tert-butylphenyl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid

4-[(3-tert-butylphenyl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid (PubChem CID 155553845) has the molecular formula C27H23ClN2O4S and a molecular weight of 507.01 g/mol. Its IUPAC name is 4-[(3-tert-butylphenyl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(3-tert-butylphenyl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid
PubChem CID155553845
Molecular FormulaC27H23ClN2O4S
Molecular Weight507.01 g/mol
Exact Mass506.11
IUPAC Name4-[(3-tert-butylphenyl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid
SMILESCC(C)(C)c1cccc(NC(=O)c2ccc(C(=O)O)c(NC(=O)c3sc4ccccc4c3Cl)c2)c1
InChIInChI=1S/C27H23ClN2O4S/c1-27(2,3)16-7-6-8-17(14-16)29-24(31)15-11-12-18(26(33)34)20(13-15)30-25(32)23-22(28)19-9-4-5-10-21(19)35-23/h4-14H,1-3H3,(H,29,31)(H,30,32)(H,33,34)
InChIKeyQUZLMLORSHFDMH-UHFFFAOYSA-N
XLogP7.05
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.01
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butylphenyl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(3-tert-butylphenyl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid (CID 155553845) is 4-[(3-tert-butylphenyl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(3-tert-butylphenyl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(3-tert-butylphenyl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid is CC(C)(C)c1cccc(NC(=O)c2ccc(C(=O)O)c(NC(=O)c3sc4ccccc4c3Cl)c2)c1.
What is the InChIKey of 4-[(3-tert-butylphenyl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid?
The InChIKey is QUZLMLORSHFDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O4S/c1-27(2,3)16-7-6-8-17(14-16)29-24(31)15-11-12-18(26(33)34)20(13-15)30-25(32)23-22(28)19-9-4-5-10-21(19)35-23/h4-14H,1-3H3,(H,29,31)(H,30,32)(H,33,34).
What are the key properties of 4-[(3-tert-butylphenyl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid?
4-[(3-tert-butylphenyl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid has a molecular weight of 507.01 g/mol, XLogP of 7.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butylphenyl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 155553845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).