4-[[5-chloro-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoic acid

C22H19ClN2O6S — CID 22133040

IUPAC4-[[5-chloro-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoic acid
SMILESCOc1ccc(CNC(=O)c2cc(Cl)sc2NC(=O)c2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C22H19ClN2O6S/c1-30-16-8-3-12(9-17(16)31-2)11-24-20(27)15-10-18(23)32-21(15)25-19(26)13-4-6-14(7-5-13)22(28)29/h3-10H,11H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)
InChIKeyDVJYABFWJGHXJN-UHFFFAOYSA-N
MW474.92 g/mol
LogP4.30
Rot. Bonds8

About 4-[[5-chloro-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoic acid

4-[[5-chloro-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoic acid (PubChem CID 22133040) has the molecular formula C22H19ClN2O6S and a molecular weight of 474.92 g/mol. Its IUPAC name is 4-[[5-chloro-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-chloro-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoic acid
PubChem CID22133040
Molecular FormulaC22H19ClN2O6S
Molecular Weight474.92 g/mol
Exact Mass474.07
IUPAC Name4-[[5-chloro-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoic acid
SMILESCOc1ccc(CNC(=O)c2cc(Cl)sc2NC(=O)c2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C22H19ClN2O6S/c1-30-16-8-3-12(9-17(16)31-2)11-24-20(27)15-10-18(23)32-21(15)25-19(26)13-4-6-14(7-5-13)22(28)29/h3-10H,11H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)
InChIKeyDVJYABFWJGHXJN-UHFFFAOYSA-N
XLogP4.30
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[5-chloro-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoic acid with MolForge

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Related Compounds

4-[[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
CID 22133047
methyl 4-[[3-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-5-ethylthiophen-2-yl]carbamoyl]benzoate
CID 22133090
4-[[(3-chloro-4-methoxybenzoyl)amino]methyl]benzoic acid
CID 17171911
4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 8852512
N-[(3,4-dimethoxyphenyl)methyl]-4-sulfanylbenzamide
CID 107023018
4-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 23087734
4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzoic acid
CID 162755933
2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 110767682
2-(cyclohexanecarbonylamino)-N-[(3,4-dimethoxyphenyl)methyl]-5-ethylthiophene-3-carboxamide
CID 70219372
N-[(3,4-dimethoxyphenyl)methyl]-4-(phenoxymethyl)benzamide
CID 112789277
4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-pentylbenzene-1,4-dicarboxamide
CID 109048248
N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylbenzamide
CID 92532211

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[5-chloro-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoic acid (CID 22133040) is 4-[[5-chloro-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[5-chloro-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[5-chloro-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoic acid is COc1ccc(CNC(=O)c2cc(Cl)sc2NC(=O)c2ccc(C(=O)O)cc2)cc1OC.
What is the InChIKey of 4-[[5-chloro-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoic acid?
The InChIKey is DVJYABFWJGHXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O6S/c1-30-16-8-3-12(9-17(16)31-2)11-24-20(27)15-10-18(23)32-21(15)25-19(26)13-4-6-14(7-5-13)22(28)29/h3-10H,11H2,1-2H3,(H,24,27)(H,25,26)(H,28,29).
What are the key properties of 4-[[5-chloro-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoic acid?
4-[[5-chloro-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoic acid has a molecular weight of 474.92 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]thiophen-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 22133040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).