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

C13H8Cl2N2OS — CID 135490253

IUPAC2-(chloromethyl)-6-(4-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCl)nc2cc(-c3ccc(Cl)cc3)sc12
InChIInChI=1S/C13H8Cl2N2OS/c14-6-11-16-9-5-10(19-12(9)13(18)17-11)7-1-3-8(15)4-2-7/h1-5H,6H2,(H,16,17,18)
InChIKeyKXALOVOFOCKYSD-UHFFFAOYSA-N
MW311.19 g/mol
LogP4.04
Rot. Bonds2

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

2-(chloromethyl)-6-(4-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135490253) has the molecular formula C13H8Cl2N2OS and a molecular weight of 311.19 g/mol. Its IUPAC name is 2-(chloromethyl)-6-(4-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-6-(4-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135490253
Molecular FormulaC13H8Cl2N2OS
Molecular Weight311.19 g/mol
Exact Mass309.97
IUPAC Name2-(chloromethyl)-6-(4-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCl)nc2cc(-c3ccc(Cl)cc3)sc12
InChIInChI=1S/C13H8Cl2N2OS/c14-6-11-16-9-5-10(19-12(9)13(18)17-11)7-1-3-8(15)4-2-7/h1-5H,6H2,(H,16,17,18)
InChIKeyKXALOVOFOCKYSD-UHFFFAOYSA-N
XLogP4.04
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 54.04
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

3-Amino-5-(4-chlorophenyl)thiophene-2-carboxamide
CID 2756390
Benzothienopyrimidinone deriv., 6j
CID 135856913
2-(chloromethyl)-6-(4-fluorophenyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 135526781
2-(chloromethyl)-6-methyl-5-phenyl-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 2393069
4-chloro-N-(4-oxothieno[3,2-d][1,3]thiazin-2-yl)benzamide
CID 2810142
2-(tert-butylamino)-6-(4-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 136299520
2-(chloromethyl)-5-phenyl-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 2374177
2-(4-chlorobenzyl)-6-ethylthieno[2,3-d]pyrimidin-4(3H)-one
CID 852934
5-(4-Chlorophenyl)-2-(2-thienylmethyl)-3-hydrothiopheno[2,3-d]pyrimidin-4-one
CID 2106370
N-(2-chlorophenyl)-3-(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)propanamide
CID 24685395
8-chloro-2-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 136123533
6-(4-chlorophenyl)-2-(isopropylamino)-3H-thieno[3,2-d]pyrimidin-4-one
CID 136299522

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-(4-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(chloromethyl)-6-(4-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 135490253) is 2-(chloromethyl)-6-(4-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(chloromethyl)-6-(4-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(chloromethyl)-6-(4-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CCl)nc2cc(-c3ccc(Cl)cc3)sc12.
What is the InChIKey of 2-(chloromethyl)-6-(4-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is KXALOVOFOCKYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2OS/c14-6-11-16-9-5-10(19-12(9)13(18)17-11)7-1-3-8(15)4-2-7/h1-5H,6H2,(H,16,17,18).
What are the key properties of 2-(chloromethyl)-6-(4-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
2-(chloromethyl)-6-(4-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 311.19 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-(4-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135490253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).