2-methyl-3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one

C20H15N3O3S — CID 23411098

IUPAC2-methyl-3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1nc2sc(-c3ccccc3)cc2c(=O)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H15N3O3S/c1-13-21-19-17(11-18(27-19)15-5-3-2-4-6-15)20(24)22(13)12-14-7-9-16(10-8-14)23(25)26/h2-11H,12H2,1H3
InChIKeyBUEPMRKMIDADGW-UHFFFAOYSA-N
MW377.43 g/mol
LogP4.39
Rot. Bonds4

About 2-methyl-3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one

2-methyl-3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 23411098) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is 2-methyl-3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methyl-3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID23411098
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name2-methyl-3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1nc2sc(-c3ccccc3)cc2c(=O)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H15N3O3S/c1-13-21-19-17(11-18(27-19)15-5-3-2-4-6-15)20(24)22(13)12-14-7-9-16(10-8-14)23(25)26/h2-11H,12H2,1H3
InChIKeyBUEPMRKMIDADGW-UHFFFAOYSA-N
XLogP4.39
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 54.39
H-Bond Donors ≤ 50
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'}

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Related Compounds

3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]triazin-4-one
CID 7453956
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 36982119
2-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetonitrile
CID 23411280
3-benzyl-2-methyl-6-nitroquinazolin-4-one
CID 1463484
3-[[4-(2-chlorophenyl)phenyl]methyl]-2-methyl-6-nitroquinazolin-4-one
CID 1174088
3-[2-(4-fluorophenyl)-2-oxoethyl]-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 23411358
3-benzyl-8-methyl-2-(4-nitrophenyl)quinazolin-4-one
CID 175460263
2-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-methylpropyl)acetamide
CID 23410675
N-(3,4-dichlorophenyl)-2-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23409533
2-methyl-6-phenyl-3-pyrrol-1-ylthieno[2,3-d]pyrimidin-4-one
CID 1228645
3-(4-oxo-2,6-diphenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 28899931
N-(4-butylphenyl)-2-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23409221

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-methyl-3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one (CID 23411098) is 2-methyl-3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-methyl-3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-methyl-3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one is Cc1nc2sc(-c3ccccc3)cc2c(=O)n1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is BUEPMRKMIDADGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S/c1-13-21-19-17(11-18(27-19)15-5-3-2-4-6-15)20(24)22(13)12-14-7-9-16(10-8-14)23(25)26/h2-11H,12H2,1H3.
What are the key properties of 2-methyl-3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
2-methyl-3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 377.43 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23411098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).