ethyl 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate

C16H15N3O6S — CID 7585630

IUPACethyl 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nc(=O)[nH]c1C
InChIInChI=1S/C16H15N3O6S/c1-3-25-15(21)13-9(2)17-16(22)18-14(13)26-8-12(20)10-4-6-11(7-5-10)19(23)24/h4-7H,3,8H2,1-2H3,(H,17,18,22)
InChIKeyMXMSUKGGHDPDFT-UHFFFAOYSA-N
MW377.38 g/mol
LogP2.14
Rot. Bonds7

About ethyl 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate

ethyl 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 7585630) has the molecular formula C16H15N3O6S and a molecular weight of 377.38 g/mol. Its IUPAC name is ethyl 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID7585630
Molecular FormulaC16H15N3O6S
Molecular Weight377.38 g/mol
Exact Mass377.07
IUPAC Nameethyl 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nc(=O)[nH]c1C
InChIInChI=1S/C16H15N3O6S/c1-3-25-15(21)13-9(2)17-16(22)18-14(13)26-8-12(20)10-4-6-11(7-5-10)19(23)24/h4-7H,3,8H2,1-2H3,(H,17,18,22)
InChIKeyMXMSUKGGHDPDFT-UHFFFAOYSA-N
XLogP2.14
TPSA132.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 52.14
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'}

Analyze ethyl 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(4-methoxycarbonylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 121054172
ethyl 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylate
CID 121054178
ethyl 4-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7186044
ethyl 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7185965
ethyl 2,4-dimethyl-5-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 3432551
ethyl 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7585650
2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 11449073
ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate
CID 45157067
ethyl 4-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7585600
ethyl 5-methyl-3-[1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]-1H-pyrazole-4-carboxylate
CID 5063542
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693
ethyl 4-[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 18194716

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 7585630) is ethyl 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nc(=O)[nH]c1C.
What is the InChIKey of ethyl 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is MXMSUKGGHDPDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6S/c1-3-25-15(21)13-9(2)17-16(22)18-14(13)26-8-12(20)10-4-6-11(7-5-10)19(23)24/h4-7H,3,8H2,1-2H3,(H,17,18,22).
What are the key properties of ethyl 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate?
ethyl 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 377.38 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7585630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).