4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-5-chlorothiophene-2-carboxamide

C18H21ClN4OS — CID 153236961

IUPAC4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-5-chlorothiophene-2-carboxamide
SMILESC/N=C(\C=CN)c1cc(C(=O)NC(CN)Cc2ccccc2)sc1Cl
InChIInChI=1S/C18H21ClN4OS/c1-22-15(7-8-20)14-10-16(25-17(14)19)18(24)23-13(11-21)9-12-5-3-2-4-6-12/h2-8,10,13H,9,11,20-21H2,1H3,(H,23,24)/b8-7?,22-15+
InChIKeyWEGWJBXDSXMXOM-VYOUEZLRSA-N
MW376.91 g/mol
LogP2.59
Rot. Bonds7

About 4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-5-chlorothiophene-2-carboxamide

4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-5-chlorothiophene-2-carboxamide (PubChem CID 153236961) has the molecular formula C18H21ClN4OS and a molecular weight of 376.91 g/mol. Its IUPAC name is 4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound Name4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-5-chlorothiophene-2-carboxamide
PubChem CID153236961
Molecular FormulaC18H21ClN4OS
Molecular Weight376.91 g/mol
Exact Mass376.11
IUPAC Name4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-5-chlorothiophene-2-carboxamide
SMILESC/N=C(\C=CN)c1cc(C(=O)NC(CN)Cc2ccccc2)sc1Cl
InChIInChI=1S/C18H21ClN4OS/c1-22-15(7-8-20)14-10-16(25-17(14)19)18(24)23-13(11-21)9-12-5-3-2-4-6-12/h2-8,10,13H,9,11,20-21H2,1H3,(H,23,24)/b8-7?,22-15+
InChIKeyWEGWJBXDSXMXOM-VYOUEZLRSA-N
XLogP2.59
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-5-methylthiophene-2-carboxamide
CID 149468949
4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chlorothiophene-2-carboxamide
CID 143734349
N-(1-amino-3-phenylpropan-2-yl)-5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 24993446
4-bromo-5-chloro-N-[(2R)-1-phenylpentan-2-yl]thiophene-2-carboxamide
CID 58201566
5-chloro-N-(1-hydroxy-3-phenylpropan-2-yl)thiophene-2-carboxamide
CID 55169960
4-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methylthiophene-2-carboxamide
CID 143734315
N-(1-amino-3-phenylpropan-2-yl)-2,3-dimethylbenzamide
CID 63755410
4-[(2,5-dichlorothiophene-3-carbonyl)amino]-5-phenylpentanoic acid
CID 120547272
[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-phenylpropyl]-tert-butylcarbamic acid
CID 67066250
N-[(2R)-1-amino-3-phenylpropan-2-yl]-2-phenylbenzamide
CID 68724752
N-(1-amino-3-phenylpropan-2-yl)-4-ethylbenzamide
CID 63754694
N-(1-amino-3-phenylpropan-2-yl)-2-(hydroxymethyl)benzamide
CID 70473357

Frequently Asked Questions

What is the IUPAC name of 4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-5-chlorothiophene-2-carboxamide?
The IUPAC name of 4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-5-chlorothiophene-2-carboxamide (CID 153236961) is 4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for 4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-5-chlorothiophene-2-carboxamide?
The canonical SMILES for 4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-5-chlorothiophene-2-carboxamide is C/N=C(\C=CN)c1cc(C(=O)NC(CN)Cc2ccccc2)sc1Cl.
What is the InChIKey of 4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-5-chlorothiophene-2-carboxamide?
The InChIKey is WEGWJBXDSXMXOM-VYOUEZLRSA-N. The full InChI is InChI=1S/C18H21ClN4OS/c1-22-15(7-8-20)14-10-16(25-17(14)19)18(24)23-13(11-21)9-12-5-3-2-4-6-12/h2-8,10,13H,9,11,20-21H2,1H3,(H,23,24)/b8-7?,22-15+.
What are the key properties of 4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-5-chlorothiophene-2-carboxamide?
4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-5-chlorothiophene-2-carboxamide has a molecular weight of 376.91 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 153236961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).