4-hydroxy-N-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide

C27H23N3O4S — CID 155525113

IUPAC4-hydroxy-N-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide
SMILESCOc1cccc(/C=C/CNC(=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C27H23N3O4S/c1-34-22-16-8-10-19(18-22)11-9-17-28-24(31)23-25(32)29(20-12-4-2-5-13-20)27(35)30(26(23)33)21-14-6-3-7-15-21/h2-16,18,32H,17H2,1H3,(H,28,31)/b11-9+
InChIKeyNMRAOSNPRPFZFF-PKNBQFBNSA-N
MW485.57 g/mol
LogP4.52
Rot. Bonds7

About 4-hydroxy-N-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide

4-hydroxy-N-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide (PubChem CID 155525113) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is 4-hydroxy-N-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide
PubChem CID155525113
Molecular FormulaC27H23N3O4S
Molecular Weight485.57 g/mol
Exact Mass485.14
IUPAC Name4-hydroxy-N-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide
SMILESCOc1cccc(/C=C/CNC(=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C27H23N3O4S/c1-34-22-16-8-10-19(18-22)11-9-17-28-24(31)23-25(32)29(20-12-4-2-5-13-20)27(35)30(26(23)33)21-14-6-3-7-15-21/h2-16,18,32H,17H2,1H3,(H,28,31)/b11-9+
InChIKeyNMRAOSNPRPFZFF-PKNBQFBNSA-N
XLogP4.52
TPSA85.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide?
The IUPAC name of 4-hydroxy-N-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide (CID 155525113) is 4-hydroxy-N-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide.
What is the SMILES notation for 4-hydroxy-N-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide?
The canonical SMILES for 4-hydroxy-N-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide is COc1cccc(/C=C/CNC(=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)c1.
What is the InChIKey of 4-hydroxy-N-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide?
The InChIKey is NMRAOSNPRPFZFF-PKNBQFBNSA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-34-22-16-8-10-19(18-22)11-9-17-28-24(31)23-25(32)29(20-12-4-2-5-13-20)27(35)30(26(23)33)21-14-6-3-7-15-21/h2-16,18,32H,17H2,1H3,(H,28,31)/b11-9+.
What are the key properties of 4-hydroxy-N-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide?
4-hydroxy-N-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide has a molecular weight of 485.57 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide is sourced from PubChem (CID 155525113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).