2-[(4-methoxyanilino)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C20H17N3O2S — CID 11842406

IUPAC2-[(4-methoxyanilino)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C20H17N3O2S/c1-25-15-9-7-14(8-10-15)21-11-17-22-19(24)18-16(12-26-20(18)23-17)13-5-3-2-4-6-13/h2-10,12,21H,11H2,1H3,(H,22,23,24)
InChIKeyCETPUGKMLLVCEI-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.27
Rot. Bonds5

About 2-[(4-methoxyanilino)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(4-methoxyanilino)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 11842406) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[(4-methoxyanilino)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-methoxyanilino)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID11842406
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name2-[(4-methoxyanilino)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C20H17N3O2S/c1-25-15-9-7-14(8-10-15)21-11-17-22-19(24)18-16(12-26-20(18)23-17)13-5-3-2-4-6-13/h2-10,12,21H,11H2,1H3,(H,22,23,24)
InChIKeyCETPUGKMLLVCEI-UHFFFAOYSA-N
XLogP4.27
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyanilino)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-methoxyanilino)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 11842406) is 2-[(4-methoxyanilino)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-methoxyanilino)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-methoxyanilino)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[(4-methoxyanilino)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CETPUGKMLLVCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-25-15-9-7-14(8-10-15)21-11-17-22-19(24)18-16(12-26-20(18)23-17)13-5-3-2-4-6-13/h2-10,12,21H,11H2,1H3,(H,22,23,24).
What are the key properties of 2-[(4-methoxyanilino)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(4-methoxyanilino)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 363.44 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyanilino)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 11842406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).