2-(1-chloroethyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

C11H13ClN2OS — CID 43150203

IUPAC2-(1-chloroethyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)c1csc2nc(C(C)Cl)[nH]c(=O)c12
InChIInChI=1S/C11H13ClN2OS/c1-5(2)7-4-16-11-8(7)10(15)13-9(14-11)6(3)12/h4-6H,1-3H3,(H,13,14,15)
InChIKeySJAHXJWFULGGBK-UHFFFAOYSA-N
MW256.76 g/mol
LogP3.41
Rot. Bonds2

About 2-(1-chloroethyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

2-(1-chloroethyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 43150203) has the molecular formula C11H13ClN2OS and a molecular weight of 256.76 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID43150203
Molecular FormulaC11H13ClN2OS
Molecular Weight256.76 g/mol
Exact Mass256.04
IUPAC Name2-(1-chloroethyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)c1csc2nc(C(C)Cl)[nH]c(=O)c12
InChIInChI=1S/C11H13ClN2OS/c1-5(2)7-4-16-11-8(7)10(15)13-9(14-11)6(3)12/h4-6H,1-3H3,(H,13,14,15)
InChIKeySJAHXJWFULGGBK-UHFFFAOYSA-N
XLogP3.41
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.76
LogP ≤ 53.41
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

5-(5-bromofuran-2-yl)-2-(1-chloroethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 104653876
2-(4-chlorophenyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82104612
2-(1-chloroethyl)-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43084617
2-(1-chloroethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43084626
5-(2-bromophenyl)-2-(1-chloroethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43150223
2-(1-chloroethyl)-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43084627
2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 852970
5-(5-bromofuran-2-yl)-2-(1-chloropropyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 104653877
2-(1-chloroethyl)-6-(2-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 114832502
2-(1-chloroethyl)-5-(3,4-dichlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82065001
2-(1-chloropropyl)-5-(5-fluoro-2-pyridinyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 83110502
2-[(1R)-1-chloroethyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93213420

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1-chloroethyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 43150203) is 2-(1-chloroethyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-chloroethyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-chloroethyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is CC(C)c1csc2nc(C(C)Cl)[nH]c(=O)c12.
What is the InChIKey of 2-(1-chloroethyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is SJAHXJWFULGGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2OS/c1-5(2)7-4-16-11-8(7)10(15)13-9(14-11)6(3)12/h4-6H,1-3H3,(H,13,14,15).
What are the key properties of 2-(1-chloroethyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(1-chloroethyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 256.76 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 43150203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).