2-(chloromethyl)-5-ethyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C15H13ClN2OS — CID 79007269

IUPAC2-(chloromethyl)-5-ethyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(-c2ccccc2)sc2nc(CCl)[nH]c(=O)c12
InChIInChI=1S/C15H13ClN2OS/c1-2-10-12-14(19)17-11(8-16)18-15(12)20-13(10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,17,18,19)
InChIKeyDCZUBKIGQUXJQZ-UHFFFAOYSA-N
MW304.80 g/mol
LogP3.95
Rot. Bonds3

About 2-(chloromethyl)-5-ethyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-(chloromethyl)-5-ethyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 79007269) has the molecular formula C15H13ClN2OS and a molecular weight of 304.80 g/mol. Its IUPAC name is 2-(chloromethyl)-5-ethyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-5-ethyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID79007269
Molecular FormulaC15H13ClN2OS
Molecular Weight304.80 g/mol
Exact Mass304.04
IUPAC Name2-(chloromethyl)-5-ethyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(-c2ccccc2)sc2nc(CCl)[nH]c(=O)c12
InChIInChI=1S/C15H13ClN2OS/c1-2-10-12-14(19)17-11(8-16)18-15(12)20-13(10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,17,18,19)
InChIKeyDCZUBKIGQUXJQZ-UHFFFAOYSA-N
XLogP3.95
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 55025830
2-benzyl-6-(4-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 167495691
2-(1H-indol-3-ylmethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60518739
2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 4962319
2-(chloromethyl)-5-methyl-N-(2-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 82064986
2-(chloromethyl)-5-naphthalen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82064982
2-benzyl-5-(4-chloro-3-methylphenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890552
5-ethyl-2-(imidazo[1,2-a]pyridin-2-ylmethyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47019423
5-ethyl-6-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7409200
5-(2-bromophenyl)-2-(chloromethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 29078980
5-methyl-6-phenyl-2-thiophen-3-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 52693465
methyl 2-[[cyclopropyl-[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]-5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195484

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-ethyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(chloromethyl)-5-ethyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 79007269) is 2-(chloromethyl)-5-ethyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(chloromethyl)-5-ethyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(chloromethyl)-5-ethyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is CCc1c(-c2ccccc2)sc2nc(CCl)[nH]c(=O)c12.
What is the InChIKey of 2-(chloromethyl)-5-ethyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is DCZUBKIGQUXJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS/c1-2-10-12-14(19)17-11(8-16)18-15(12)20-13(10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,17,18,19).
What are the key properties of 2-(chloromethyl)-5-ethyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(chloromethyl)-5-ethyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 304.80 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-ethyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 79007269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).