methyl 4-(2-chlorophenyl)-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]thiophene-3-carboxylate

C19H14ClN3O6S — CID 24569214

IUPACmethyl 4-(2-chlorophenyl)-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)Cn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C19H14ClN3O6S/c1-29-19(26)17-13(12-4-2-3-5-14(12)20)10-30-18(17)21-15(24)9-22-8-11(23(27)28)6-7-16(22)25/h2-8,10H,9H2,1H3,(H,21,24)
InChIKeyLXZRNRBIOKXJQQ-UHFFFAOYSA-N
MW447.86 g/mol
LogP3.56
Rot. Bonds6

About methyl 4-(2-chlorophenyl)-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]thiophene-3-carboxylate

methyl 4-(2-chlorophenyl)-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 24569214) has the molecular formula C19H14ClN3O6S and a molecular weight of 447.86 g/mol. Its IUPAC name is methyl 4-(2-chlorophenyl)-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chlorophenyl)-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]thiophene-3-carboxylate
PubChem CID24569214
Molecular FormulaC19H14ClN3O6S
Molecular Weight447.86 g/mol
Exact Mass447.03
IUPAC Namemethyl 4-(2-chlorophenyl)-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)Cn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C19H14ClN3O6S/c1-29-19(26)17-13(12-4-2-3-5-14(12)20)10-30-18(17)21-15(24)9-22-8-11(23(27)28)6-7-16(22)25/h2-8,10H,9H2,1H3,(H,21,24)
InChIKeyLXZRNRBIOKXJQQ-UHFFFAOYSA-N
XLogP3.56
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.86
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(2-chlorophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate
CID 4217639
methyl 4-(2-chlorophenyl)-2-[(2-thiomorpholin-4-ylacetyl)amino]thiophene-3-carboxylate
CID 56524891
methyl 4-(2-chlorophenyl)-2-[[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 24571172
methyl 4-(2-chlorophenyl)-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 24569407
methyl 4-(2-chlorophenyl)-2-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 24565745
methyl 4-(2-chlorophenyl)-2-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 46667415
ethyl 4-(2-chlorophenyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 18231326
2-(5-nitro-2-oxo-1-pyridinyl)-N-(2,3,5,6-tetrachlorophenyl)acetamide
CID 31140109
N-(2-ethylphenyl)-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 7890330
methyl 4-(2-chlorophenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 24569343
N-(2-chloro-4,6-dimethylphenyl)-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 7890150
2-(5-nitro-2-oxo-1-pyridinyl)-N-[(1R)-1-phenylethyl]acetamide
CID 7890378

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chlorophenyl)-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(2-chlorophenyl)-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]thiophene-3-carboxylate (CID 24569214) is methyl 4-(2-chlorophenyl)-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(2-chlorophenyl)-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(2-chlorophenyl)-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)Cn1cc([N+](=O)[O-])ccc1=O.
What is the InChIKey of methyl 4-(2-chlorophenyl)-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is LXZRNRBIOKXJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O6S/c1-29-19(26)17-13(12-4-2-3-5-14(12)20)10-30-18(17)21-15(24)9-22-8-11(23(27)28)6-7-16(22)25/h2-8,10H,9H2,1H3,(H,21,24).
What are the key properties of methyl 4-(2-chlorophenyl)-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]thiophene-3-carboxylate?
methyl 4-(2-chlorophenyl)-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 447.86 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chlorophenyl)-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 24569214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).