5-(3-nitrophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C16H16N4O4S — CID 175073464

IUPAC5-(3-nitrophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCC(C)n1c(=S)[nH]c2c(c1=O)C(c1cccc([N+](=O)[O-])c1)CC(=O)N2
InChIInChI=1S/C16H16N4O4S/c1-8(2)19-15(22)13-11(7-12(21)17-14(13)18-16(19)25)9-4-3-5-10(6-9)20(23)24/h3-6,8,11H,7H2,1-2H3,(H,17,21)(H,18,25)
InChIKeyOAXABBFJCSXNRO-UHFFFAOYSA-N
MW360.40 g/mol
LogP2.87
Rot. Bonds3

About 5-(3-nitrophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

5-(3-nitrophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 175073464) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is 5-(3-nitrophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(3-nitrophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID175073464
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC Name5-(3-nitrophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCC(C)n1c(=S)[nH]c2c(c1=O)C(c1cccc([N+](=O)[O-])c1)CC(=O)N2
InChIInChI=1S/C16H16N4O4S/c1-8(2)19-15(22)13-11(7-12(21)17-14(13)18-16(19)25)9-4-3-5-10(6-9)20(23)24/h3-6,8,11H,7H2,1-2H3,(H,17,21)(H,18,25)
InChIKeyOAXABBFJCSXNRO-UHFFFAOYSA-N
XLogP2.87
TPSA110.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(3-nitrophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione 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

5-(4-fluorophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 175068396
1-(3-nitrophenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one
CID 2857782
6,7-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-quinolin-2-one
CID 2916903
methyl (4S)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 772402
[(2R)-butan-2-yl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 27516774
6,7-dimethoxy-4-(3-nitrophenyl)-3,4-dihydro-1H-quinolin-2-one
CID 2939263
6,7-diethoxy-4-(3-nitrophenyl)-3,4-dihydro-1H-quinolin-2-one
CID 17060731
4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydrocyclopenta[g]quinolin-2-one
CID 3527771
4-(3-nitrophenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135620940
CID 159371037
CID 159371037
propan-2-yl 7-methyl-5-(3-nitrophenyl)-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 4017098
2-amino-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one
CID 46245825

Frequently Asked Questions

What is the IUPAC name of 5-(3-nitrophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(3-nitrophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 175073464) is 5-(3-nitrophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(3-nitrophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(3-nitrophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CC(C)n1c(=S)[nH]c2c(c1=O)C(c1cccc([N+](=O)[O-])c1)CC(=O)N2.
What is the InChIKey of 5-(3-nitrophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is OAXABBFJCSXNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c1-8(2)19-15(22)13-11(7-12(21)17-14(13)18-16(19)25)9-4-3-5-10(6-9)20(23)24/h3-6,8,11H,7H2,1-2H3,(H,17,21)(H,18,25).
What are the key properties of 5-(3-nitrophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
5-(3-nitrophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 360.40 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitrophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 175073464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).