4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid

C14H12ClNO3S2 — CID 79131790

IUPAC4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
SMILESCc1ccc(Cl)cc1NC(=O)CSc1csc(C(=O)O)c1
InChIInChI=1S/C14H12ClNO3S2/c1-8-2-3-9(15)4-11(8)16-13(17)7-20-10-5-12(14(18)19)21-6-10/h2-6H,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyRUNLPTQRMWVOMZ-UHFFFAOYSA-N
MW341.84 g/mol
LogP4.14
Rot. Bonds5

About 4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid

4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid (PubChem CID 79131790) has the molecular formula C14H12ClNO3S2 and a molecular weight of 341.84 g/mol. Its IUPAC name is 4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
PubChem CID79131790
Molecular FormulaC14H12ClNO3S2
Molecular Weight341.84 g/mol
Exact Mass340.99
IUPAC Name4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
SMILESCc1ccc(Cl)cc1NC(=O)CSc1csc(C(=O)O)c1
InChIInChI=1S/C14H12ClNO3S2/c1-8-2-3-9(15)4-11(8)16-13(17)7-20-10-5-12(14(18)19)21-6-10/h2-6H,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyRUNLPTQRMWVOMZ-UHFFFAOYSA-N
XLogP4.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-amino-3-methylphenyl)sulfanyl-N-(5-chloro-2-methylphenyl)acetamide
CID 79127669
N-(5-chloro-2-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 891795
3-chloro-N-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22781799
N,N'-bis(5-chloro-2-methylphenyl)propanediamide
CID 1340673
4-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897066
N-(5-chloro-2-methylphenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 39757992
2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 17344905
N-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 22776748
2-(4-amino-2-methylphenyl)sulfanyl-N-(5-chloro-2-methylphenyl)acetamide
CID 43302965
N-(5-chloro-2-methylphenyl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 5095676
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 1311263
N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19717638

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid (CID 79131790) is 4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid is Cc1ccc(Cl)cc1NC(=O)CSc1csc(C(=O)O)c1.
What is the InChIKey of 4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The InChIKey is RUNLPTQRMWVOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3S2/c1-8-2-3-9(15)4-11(8)16-13(17)7-20-10-5-12(14(18)19)21-6-10/h2-6H,7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid has a molecular weight of 341.84 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 79131790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).