2-methyl-7-nitro-3-(4-phenylphenyl)thieno[3,2-d]pyrimidin-4-one

C19H13N3O3S — CID 155567988

IUPAC2-methyl-7-nitro-3-(4-phenylphenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCc1nc2c([N+](=O)[O-])csc2c(=O)n1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H13N3O3S/c1-12-20-17-16(22(24)25)11-26-18(17)19(23)21(12)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyMDBUQGOOUMZSQE-UHFFFAOYSA-N
MW363.40 g/mol
LogP4.33
Rot. Bonds3

About 2-methyl-7-nitro-3-(4-phenylphenyl)thieno[3,2-d]pyrimidin-4-one

2-methyl-7-nitro-3-(4-phenylphenyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 155567988) has the molecular formula C19H13N3O3S and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-methyl-7-nitro-3-(4-phenylphenyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methyl-7-nitro-3-(4-phenylphenyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID155567988
Molecular FormulaC19H13N3O3S
Molecular Weight363.40 g/mol
Exact Mass363.07
IUPAC Name2-methyl-7-nitro-3-(4-phenylphenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCc1nc2c([N+](=O)[O-])csc2c(=O)n1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H13N3O3S/c1-12-20-17-16(22(24)25)11-26-18(17)19(23)21(12)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyMDBUQGOOUMZSQE-UHFFFAOYSA-N
XLogP4.33
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 54.33
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-nitro-3-(4-phenylphenyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-methyl-7-nitro-3-(4-phenylphenyl)thieno[3,2-d]pyrimidin-4-one (CID 155567988) is 2-methyl-7-nitro-3-(4-phenylphenyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-methyl-7-nitro-3-(4-phenylphenyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-methyl-7-nitro-3-(4-phenylphenyl)thieno[3,2-d]pyrimidin-4-one is Cc1nc2c([N+](=O)[O-])csc2c(=O)n1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-methyl-7-nitro-3-(4-phenylphenyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is MDBUQGOOUMZSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O3S/c1-12-20-17-16(22(24)25)11-26-18(17)19(23)21(12)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-11H,1H3.
What are the key properties of 2-methyl-7-nitro-3-(4-phenylphenyl)thieno[3,2-d]pyrimidin-4-one?
2-methyl-7-nitro-3-(4-phenylphenyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 363.40 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-nitro-3-(4-phenylphenyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 155567988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).