4-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid

C23H22ClNO5S — CID 59219070

IUPAC4-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid
SMILESCCCOc1ccc(C(=O)NCc2cc(-c3csc(C(=O)O)c3)ccc2OC)c(Cl)c1
InChIInChI=1S/C23H22ClNO5S/c1-3-8-30-17-5-6-18(19(24)11-17)22(26)25-12-15-9-14(4-7-20(15)29-2)16-10-21(23(27)28)31-13-16/h4-7,9-11,13H,3,8,12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyJNQWUUZLSSGZSA-UHFFFAOYSA-N
MW459.95 g/mol
LogP5.49
Rot. Bonds9

About 4-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid

4-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid (PubChem CID 59219070) has the molecular formula C23H22ClNO5S and a molecular weight of 459.95 g/mol. Its IUPAC name is 4-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid
PubChem CID59219070
Molecular FormulaC23H22ClNO5S
Molecular Weight459.95 g/mol
Exact Mass459.09
IUPAC Name4-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid
SMILESCCCOc1ccc(C(=O)NCc2cc(-c3csc(C(=O)O)c3)ccc2OC)c(Cl)c1
InChIInChI=1S/C23H22ClNO5S/c1-3-8-30-17-5-6-18(19(24)11-17)22(26)25-12-15-9-14(4-7-20(15)29-2)16-10-21(23(27)28)31-13-16/h4-7,9-11,13H,3,8,12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyJNQWUUZLSSGZSA-UHFFFAOYSA-N
XLogP5.49
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.95
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid
CID 91408171
2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propoxybenzamide
CID 89092645
5-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-methoxybenzoic acid
CID 59219194
3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
CID 59219230
2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide
CID 89092745
2-chloro-5-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]benzoic acid
CID 59219274
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 59219172
2-chloro-N-[[5-(3-formylphenyl)-2-hydroxyphenyl]methyl]-4-propoxybenzamide
CID 89092614
2-chloro-N-[[5-(4-fluoro-5-formyl-2-methylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide
CID 89092796
3-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid
CID 59219284
2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propan-2-yloxybenzamide
CID 89092679
4-[[[2-chloro-4-(2-methoxyethoxy)benzoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 166396251

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid (CID 59219070) is 4-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid is CCCOc1ccc(C(=O)NCc2cc(-c3csc(C(=O)O)c3)ccc2OC)c(Cl)c1.
What is the InChIKey of 4-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid?
The InChIKey is JNQWUUZLSSGZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO5S/c1-3-8-30-17-5-6-18(19(24)11-17)22(26)25-12-15-9-14(4-7-20(15)29-2)16-10-21(23(27)28)31-13-16/h4-7,9-11,13H,3,8,12H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 4-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid?
4-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid has a molecular weight of 459.95 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59219070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).