ethyl 4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H17N3O4S — CID 4650014

IUPACethyl 4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=S)NC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O4S/c1-2-26-18(23)15-16(12-7-4-3-5-8-12)20-19(27)21-17(15)13-9-6-10-14(11-13)22(24)25/h3-11,17H,2H2,1H3,(H2,20,21,27)
InChIKeyQNOAGXYROWOBBX-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.09
Rot. Bonds5

About ethyl 4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 4650014) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is ethyl 4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID4650014
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Nameethyl 4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=S)NC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O4S/c1-2-26-18(23)15-16(12-7-4-3-5-8-12)20-19(27)21-17(15)13-9-6-10-14(11-13)22(24)25/h3-11,17H,2H2,1H3,(H2,20,21,27)
InChIKeyQNOAGXYROWOBBX-UHFFFAOYSA-N
XLogP3.09
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 4650014) is ethyl 4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(=S)NC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QNOAGXYROWOBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-2-26-18(23)15-16(12-7-4-3-5-8-12)20-19(27)21-17(15)13-9-6-10-14(11-13)22(24)25/h3-11,17H,2H2,1H3,(H2,20,21,27).
What are the key properties of ethyl 4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 383.43 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 4650014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).