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

C14H10Cl2N2OS — CID 43084617

IUPAC2-(1-chloroethyl)-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(Cl)c1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1
InChIInChI=1S/C14H10Cl2N2OS/c1-7(15)12-17-13(19)11-9(6-20-14(11)18-12)8-4-2-3-5-10(8)16/h2-7H,1H3,(H,17,18,19)
InChIKeyORHUZBVUPFLLAD-UHFFFAOYSA-N
MW325.22 g/mol
LogP4.60
Rot. Bonds2

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

2-(1-chloroethyl)-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 43084617) has the molecular formula C14H10Cl2N2OS and a molecular weight of 325.22 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID43084617
Molecular FormulaC14H10Cl2N2OS
Molecular Weight325.22 g/mol
Exact Mass323.99
IUPAC Name2-(1-chloroethyl)-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(Cl)c1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1
InChIInChI=1S/C14H10Cl2N2OS/c1-7(15)12-17-13(19)11-9(6-20-14(11)18-12)8-4-2-3-5-10(8)16/h2-7H,1H3,(H,17,18,19)
InChIKeyORHUZBVUPFLLAD-UHFFFAOYSA-N
XLogP4.60
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 54.60
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-(2-bromophenyl)-2-(1-chloroethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43150223
5-(2-chlorophenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47007159
2-(1-chloroethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43084626
2-(1-chloroethyl)-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43084627
2-(1-chloroethyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 43150203
2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 852970
5-(5-bromofuran-2-yl)-2-(1-chloroethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 104653876
2-(2-chlorophenyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868492
5-(2-chlorophenyl)-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 56569926
2-(2-chlorophenyl)-5-(3,4-dichlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868545
5-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 40743352
5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42682675

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1-chloroethyl)-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 43084617) is 2-(1-chloroethyl)-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-chloroethyl)-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-chloroethyl)-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one is CC(Cl)c1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1.
What is the InChIKey of 2-(1-chloroethyl)-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ORHUZBVUPFLLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2OS/c1-7(15)12-17-13(19)11-9(6-20-14(11)18-12)8-4-2-3-5-10(8)16/h2-7H,1H3,(H,17,18,19).
What are the key properties of 2-(1-chloroethyl)-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-(1-chloroethyl)-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 325.22 g/mol, XLogP of 4.60, 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-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 43084617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).