methyl 2-methylsulfanyl-7-(4-nitrophenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C16H12N4O5S — CID 137267298

IUPACmethyl 2-methylsulfanyl-7-(4-nitrophenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc2c(=O)[nH]c(SC)nc2nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N4O5S/c1-25-15(22)10-7-11-13(18-16(26-2)19-14(11)21)17-12(10)8-3-5-9(6-4-8)20(23)24/h3-7H,1-2H3,(H,17,18,19,21)
InChIKeyLDBSAXWEVSGTPV-UHFFFAOYSA-N
MW372.36 g/mol
LogP2.40
Rot. Bonds4

About methyl 2-methylsulfanyl-7-(4-nitrophenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

methyl 2-methylsulfanyl-7-(4-nitrophenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 137267298) has the molecular formula C16H12N4O5S and a molecular weight of 372.36 g/mol. Its IUPAC name is methyl 2-methylsulfanyl-7-(4-nitrophenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-methylsulfanyl-7-(4-nitrophenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID137267298
Molecular FormulaC16H12N4O5S
Molecular Weight372.36 g/mol
Exact Mass372.05
IUPAC Namemethyl 2-methylsulfanyl-7-(4-nitrophenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc2c(=O)[nH]c(SC)nc2nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N4O5S/c1-25-15(22)10-7-11-13(18-16(26-2)19-14(11)21)17-12(10)8-3-5-9(6-4-8)20(23)24/h3-7H,1-2H3,(H,17,18,19,21)
InChIKeyLDBSAXWEVSGTPV-UHFFFAOYSA-N
XLogP2.40
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 6,7-dimethoxy-2-(4-nitrophenyl)quinoline-3-carboxylate
CID 5329284
dimethyl 2-(4-nitrophenyl)-6-oxo-1H-pyridine-3,4-dicarboxylate
CID 10882134
methyl 2-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate
CID 135657698
methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939
N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-4-nitrobenzenesulfonamide
CID 135441660
4-[2-(difluoromethoxy)-5-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588589
4-[5-(4-methylphenyl)-2-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588948
4-(4-methyl-3-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590069
methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate
CID 54792410
methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate
CID 67305902
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one
CID 14893043

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfanyl-7-(4-nitrophenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-methylsulfanyl-7-(4-nitrophenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 137267298) is methyl 2-methylsulfanyl-7-(4-nitrophenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-methylsulfanyl-7-(4-nitrophenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-methylsulfanyl-7-(4-nitrophenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1cc2c(=O)[nH]c(SC)nc2nc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-methylsulfanyl-7-(4-nitrophenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is LDBSAXWEVSGTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O5S/c1-25-15(22)10-7-11-13(18-16(26-2)19-14(11)21)17-12(10)8-3-5-9(6-4-8)20(23)24/h3-7H,1-2H3,(H,17,18,19,21).
What are the key properties of methyl 2-methylsulfanyl-7-(4-nitrophenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
methyl 2-methylsulfanyl-7-(4-nitrophenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 372.36 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfanyl-7-(4-nitrophenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 137267298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).