methyl 4-(4-chloro-3-nitrophenyl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate

C18H12ClN3O4S — CID 30470296

IUPACmethyl 4-(4-chloro-3-nitrophenyl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc(=S)[nH]c1-c1ccccc1
InChIInChI=1S/C18H12ClN3O4S/c1-26-17(23)14-15(10-5-3-2-4-6-10)20-18(27)21-16(14)11-7-8-12(19)13(9-11)22(24)25/h2-9H,1H3,(H,20,21,27)
InChIKeyMAEZJZBVHSVRFM-UHFFFAOYSA-N
MW401.83 g/mol
LogP4.82
Rot. Bonds4

About methyl 4-(4-chloro-3-nitrophenyl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate

methyl 4-(4-chloro-3-nitrophenyl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate (PubChem CID 30470296) has the molecular formula C18H12ClN3O4S and a molecular weight of 401.83 g/mol. Its IUPAC name is methyl 4-(4-chloro-3-nitrophenyl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-3-nitrophenyl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
PubChem CID30470296
Molecular FormulaC18H12ClN3O4S
Molecular Weight401.83 g/mol
Exact Mass401.02
IUPAC Namemethyl 4-(4-chloro-3-nitrophenyl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc(=S)[nH]c1-c1ccccc1
InChIInChI=1S/C18H12ClN3O4S/c1-26-17(23)14-15(10-5-3-2-4-6-10)20-18(27)21-16(14)11-7-8-12(19)13(9-11)22(24)25/h2-9H,1H3,(H,20,21,27)
InChIKeyMAEZJZBVHSVRFM-UHFFFAOYSA-N
XLogP4.82
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 54.82
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-(4-chloro-3-nitrophenyl)-4-(3-chlorophenyl)-5-phenyl-1H-imidazole
CID 3796368
ethyl 4-(4-methyl-3-nitrophenyl)-6-propyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 30470223
ethyl 4-(4-methoxy-3-nitrophenyl)-6-propan-2-yl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 30470258
dimethyl 3-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387428
dimethyl 2-(4-hydroxyphenyl)-5-phenyl-1H-pyrrole-3,4-dicarboxylate
CID 101222068
ethyl 2-amino-4-(4-chloro-3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 22282457
2-(4-chloro-3-nitrophenyl)-3,1-benzoxazin-4-one
CID 745570
methyl 2-nitro-3-phenyl-9H-carbazole-4-carboxylate
CID 102111455
ethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1297413
methyl 3-amino-6-chloro-5-phenylpyrazine-2-carboxylate
CID 58870301
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 2243963
methyl 4-(3-chlorophenyl)-2-phenyl-1H-imidazole-5-carboxylate
CID 156703620

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-3-nitrophenyl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(4-chloro-3-nitrophenyl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate (CID 30470296) is methyl 4-(4-chloro-3-nitrophenyl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(4-chloro-3-nitrophenyl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(4-chloro-3-nitrophenyl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate is COC(=O)c1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc(=S)[nH]c1-c1ccccc1.
What is the InChIKey of methyl 4-(4-chloro-3-nitrophenyl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate?
The InChIKey is MAEZJZBVHSVRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O4S/c1-26-17(23)14-15(10-5-3-2-4-6-10)20-18(27)21-16(14)11-7-8-12(19)13(9-11)22(24)25/h2-9H,1H3,(H,20,21,27).
What are the key properties of methyl 4-(4-chloro-3-nitrophenyl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate?
methyl 4-(4-chloro-3-nitrophenyl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate has a molecular weight of 401.83 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-3-nitrophenyl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 30470296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).