(4S)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3-carboxylic acid

C12H11N3O4S — CID 88690075

IUPAC(4S)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3-carboxylic acid
SMILESCC1=C[C@@H](c2cccc([N+](=O)[O-])c2)N(C(=O)O)C(=S)N1
InChIInChI=1S/C12H11N3O4S/c1-7-5-10(14(12(16)17)11(20)13-7)8-3-2-4-9(6-8)15(18)19/h2-6,10H,1H3,(H,13,20)(H,16,17)/t10-/m0/s1
InChIKeyWPCXYQHBRLPOOC-JTQLQIEISA-N
MW293.30 g/mol
LogP2.41
Rot. Bonds2

About (4S)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3-carboxylic acid

(4S)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3-carboxylic acid (PubChem CID 88690075) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is (4S)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3-carboxylic acid
PubChem CID88690075
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name(4S)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3-carboxylic acid
SMILESCC1=C[C@@H](c2cccc([N+](=O)[O-])c2)N(C(=O)O)C(=S)N1
InChIInChI=1S/C12H11N3O4S/c1-7-5-10(14(12(16)17)11(20)13-7)8-3-2-4-9(6-8)15(18)19/h2-6,10H,1H3,(H,13,20)(H,16,17)/t10-/m0/s1
InChIKeyWPCXYQHBRLPOOC-JTQLQIEISA-N
XLogP2.41
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

6-methyl-4-(3-nitrophenyl)-3-(2-phenylacetyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid
CID 19769600
3-O-methyl 5-O-propan-2-yl (4R)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 71723314
methyl (6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7993931
N-tert-butyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 46134927
ethyl 6-methyl-3-(4-nitrobenzoyl)-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 86746713
methyl 2-[(6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate
CID 9242208
(6R)-N,N,4-trimethyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 8727696
1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 11930657
methyl (4S)-6-ethyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652587
[6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46134948
5-benzoyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 2881346
(6R)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 1480723

Frequently Asked Questions

What is the IUPAC name of (4S)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3-carboxylic acid?
The IUPAC name of (4S)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3-carboxylic acid (CID 88690075) is (4S)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3-carboxylic acid.
What is the SMILES notation for (4S)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3-carboxylic acid?
The canonical SMILES for (4S)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3-carboxylic acid is CC1=C[C@@H](c2cccc([N+](=O)[O-])c2)N(C(=O)O)C(=S)N1.
What is the InChIKey of (4S)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3-carboxylic acid?
The InChIKey is WPCXYQHBRLPOOC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-7-5-10(14(12(16)17)11(20)13-7)8-3-2-4-9(6-8)15(18)19/h2-6,10H,1H3,(H,13,20)(H,16,17)/t10-/m0/s1.
What are the key properties of (4S)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3-carboxylic acid?
(4S)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3-carboxylic acid has a molecular weight of 293.30 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3-carboxylic acid is sourced from PubChem (CID 88690075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).