5-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide

C15H13N5O3S — CID 53275050

IUPAC5-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2)sc(NC(=O)/C(N)=N\O)c1C#N
InChIInChI=1S/C15H13N5O3S/c1-8-10(7-16)15(19-14(22)12(17)20-23)24-11(8)13(21)18-9-5-3-2-4-6-9/h2-6,23H,1H3,(H2,17,20)(H,18,21)(H,19,22)
InChIKeyXNANOUNGLCJBPL-UHFFFAOYSA-N
MW343.37 g/mol
LogP1.87
Rot. Bonds3

About 5-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide

5-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide (PubChem CID 53275050) has the molecular formula C15H13N5O3S and a molecular weight of 343.37 g/mol. Its IUPAC name is 5-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
PubChem CID53275050
Molecular FormulaC15H13N5O3S
Molecular Weight343.37 g/mol
Exact Mass343.07
IUPAC Name5-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2)sc(NC(=O)/C(N)=N\O)c1C#N
InChIInChI=1S/C15H13N5O3S/c1-8-10(7-16)15(19-14(22)12(17)20-23)24-11(8)13(21)18-9-5-3-2-4-6-9/h2-6,23H,1H3,(H2,17,20)(H,18,21)(H,19,22)
InChIKeyXNANOUNGLCJBPL-UHFFFAOYSA-N
XLogP1.87
TPSA140.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-cyano-4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
CID 53270797
5-[2-(4-aminophenyl)sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
CID 22780535
4-cyano-3-methyl-N-(2-methylphenyl)-5-[(2-phenoxyacetyl)amino]thiophene-2-carboxamide
CID 1107403
methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4640060
4-cyano-5-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide
CID 18911873
4-cyano-N-(2-methoxyphenyl)-3-methyl-5-[(2-methylbenzoyl)amino]thiophene-2-carboxamide
CID 1107381
5-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
CID 18909464
4-cyano-3-methyl-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-N-phenylthiophene-2-carboxamide
CID 18910784
2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenylacetamide
CID 61252850
2-anilino-5-(4-tert-butylbenzoyl)-4-methylthiophene-3-carbonitrile
CID 3319662
N-(5-carbamoyl-3-cyano-4-methylthiophen-2-yl)-2-(2-chlorophenyl)-1,3-oxazole-4-carboxamide
CID 167820423
N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)-4-methylbenzamide
CID 126064797

Frequently Asked Questions

What is the IUPAC name of 5-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?
The IUPAC name of 5-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide (CID 53275050) is 5-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide.
What is the SMILES notation for 5-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?
The canonical SMILES for 5-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide is Cc1c(C(=O)Nc2ccccc2)sc(NC(=O)/C(N)=N\O)c1C#N.
What is the InChIKey of 5-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?
The InChIKey is XNANOUNGLCJBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3S/c1-8-10(7-16)15(19-14(22)12(17)20-23)24-11(8)13(21)18-9-5-3-2-4-6-9/h2-6,23H,1H3,(H2,17,20)(H,18,21)(H,19,22).
What are the key properties of 5-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?
5-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide has a molecular weight of 343.37 g/mol, XLogP of 1.87, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide is sourced from PubChem (CID 53275050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).