2-[[2-[2-(N-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]thiophene-3-carboxylic acid

C16H16N2O4S2 — CID 166396233

IUPAC2-[[2-[2-(N-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]thiophene-3-carboxylic acid
SMILESCN(C(=O)CSCC(=O)Nc1sccc1C(=O)O)c1ccccc1
InChIInChI=1S/C16H16N2O4S2/c1-18(11-5-3-2-4-6-11)14(20)10-23-9-13(19)17-15-12(16(21)22)7-8-24-15/h2-8H,9-10H2,1H3,(H,17,19)(H,21,22)
InChIKeyCVBIHBAWHQVEFR-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.78
Rot. Bonds7

About 2-[[2-[2-(N-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]thiophene-3-carboxylic acid

2-[[2-[2-(N-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]thiophene-3-carboxylic acid (PubChem CID 166396233) has the molecular formula C16H16N2O4S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[[2-[2-(N-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[2-(N-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]thiophene-3-carboxylic acid
PubChem CID166396233
Molecular FormulaC16H16N2O4S2
Molecular Weight364.45 g/mol
Exact Mass364.06
IUPAC Name2-[[2-[2-(N-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]thiophene-3-carboxylic acid
SMILESCN(C(=O)CSCC(=O)Nc1sccc1C(=O)O)c1ccccc1
InChIInChI=1S/C16H16N2O4S2/c1-18(11-5-3-2-4-6-11)14(20)10-23-9-13(19)17-15-12(16(21)22)7-8-24-15/h2-8H,9-10H2,1H3,(H,17,19)(H,21,22)
InChIKeyCVBIHBAWHQVEFR-UHFFFAOYSA-N
XLogP2.78
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]thiophene-3-carboxylic acid
CID 167926285
2-benzamidothiophene-3-carboxylic acid
CID 16639461
2-tert-butylsulfanyl-N-methyl-N-phenylacetamide
CID 23518875
2-[[(2-methoxyphenyl)-methylcarbamoyl]amino]thiophene-3-carboxylic acid
CID 63114798
2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]thiophene-3-carboxylic acid
CID 63114709
2-[[methyl(2-methylpropyl)carbamoyl]amino]thiophene-3-carboxylic acid
CID 63114025
2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 2498614
N-(2,6-dimethylphenyl)-4-[2-(N-methylanilino)-2-oxoethyl]sulfanylbutanamide
CID 31090336
ethyl 2-[[2-(N-ethylanilino)acetyl]amino]thiophene-3-carboxylate
CID 60512305
2-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 81222480
2-(dipropylcarbamoylamino)thiophene-3-carboxylic acid
CID 63113469
2-[2-(N-methylanilino)-2-oxoethyl]benzoic acid
CID 115923550

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(N-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[[2-[2-(N-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]thiophene-3-carboxylic acid (CID 166396233) is 2-[[2-[2-(N-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[2-[2-(N-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[2-[2-(N-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]thiophene-3-carboxylic acid is CN(C(=O)CSCC(=O)Nc1sccc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[2-[2-(N-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]thiophene-3-carboxylic acid?
The InChIKey is CVBIHBAWHQVEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S2/c1-18(11-5-3-2-4-6-11)14(20)10-23-9-13(19)17-15-12(16(21)22)7-8-24-15/h2-8H,9-10H2,1H3,(H,17,19)(H,21,22).
What are the key properties of 2-[[2-[2-(N-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]thiophene-3-carboxylic acid?
2-[[2-[2-(N-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]thiophene-3-carboxylic acid has a molecular weight of 364.45 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(N-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 166396233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).