3-[[4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carbonyl]amino]propanoic acid

C16H17N3O4S — CID 82033390

IUPAC3-[[4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carbonyl]amino]propanoic acid
SMILESCc1sc(NC(=O)c2ccncc2)c(C(=O)NCCC(=O)O)c1C
InChIInChI=1S/C16H17N3O4S/c1-9-10(2)24-16(13(9)15(23)18-8-5-12(20)21)19-14(22)11-3-6-17-7-4-11/h3-4,6-7H,5,8H2,1-2H3,(H,18,23)(H,19,22)(H,20,21)
InChIKeyUJQLQIVBODAKBQ-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.22
Rot. Bonds6

About 3-[[4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carbonyl]amino]propanoic acid

3-[[4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carbonyl]amino]propanoic acid (PubChem CID 82033390) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 3-[[4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carbonyl]amino]propanoic acid
PubChem CID82033390
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name3-[[4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carbonyl]amino]propanoic acid
SMILESCc1sc(NC(=O)c2ccncc2)c(C(=O)NCCC(=O)O)c1C
InChIInChI=1S/C16H17N3O4S/c1-9-10(2)24-16(13(9)15(23)18-8-5-12(20)21)19-14(22)11-3-6-17-7-4-11/h3-4,6-7H,5,8H2,1-2H3,(H,18,23)(H,19,22)(H,20,21)
InChIKeyUJQLQIVBODAKBQ-UHFFFAOYSA-N
XLogP2.22
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]propanoic acid
CID 82033355
N-(2-hydroxyethyl)-4,5-dimethyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxamide
CID 56695006
N-[3-(hydrazinecarbonyl)-4,5-dimethylthiophen-2-yl]benzamide
CID 571260
4-[[4,5-dimethyl-2-(propanoylamino)thiophene-3-carbonyl]amino]butanoic acid
CID 82033354
2-benzamido-4,5-dimethyl-N-(2-morpholin-4-ium-4-ylethyl)thiophene-3-carboxamide
CID 3632977
4,5-dimethyl-2-(pyridazine-4-carbonylamino)thiophene-3-carboxylic acid
CID 104669364
diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate
CID 1112428
4,5-dimethyl-2-[(2-methylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid
CID 106752473
3-[[2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid
CID 119351514
methyl 4,5-dimethyl-2-[(pyridine-4-carbonylamino)carbamothioylamino]thiophene-3-carboxylate
CID 5155338
ethyl 4,5-dimethyl-2-(pyridazine-4-carbonylamino)thiophene-3-carboxylate
CID 115777763
4-bromo-N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]benzamide
CID 3165980

Frequently Asked Questions

What is the IUPAC name of 3-[[4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carbonyl]amino]propanoic acid (CID 82033390) is 3-[[4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carbonyl]amino]propanoic acid is Cc1sc(NC(=O)c2ccncc2)c(C(=O)NCCC(=O)O)c1C.
What is the InChIKey of 3-[[4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carbonyl]amino]propanoic acid?
The InChIKey is UJQLQIVBODAKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-9-10(2)24-16(13(9)15(23)18-8-5-12(20)21)19-14(22)11-3-6-17-7-4-11/h3-4,6-7H,5,8H2,1-2H3,(H,18,23)(H,19,22)(H,20,21).
What are the key properties of 3-[[4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carbonyl]amino]propanoic acid?
3-[[4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carbonyl]amino]propanoic acid has a molecular weight of 347.40 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 82033390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).