2-(1-chloroethyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C14H11ClN2OS — CID 82065003

IUPAC2-(1-chloroethyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(Cl)c1nc2sc(-c3ccccc3)cc2c(=O)[nH]1
InChIInChI=1S/C14H11ClN2OS/c1-8(15)12-16-13(18)10-7-11(19-14(10)17-12)9-5-3-2-4-6-9/h2-8H,1H3,(H,16,17,18)
InChIKeySERLXNXJDJFGHT-UHFFFAOYSA-N
MW290.78 g/mol
LogP3.95
Rot. Bonds2

About 2-(1-chloroethyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-(1-chloroethyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 82065003) has the molecular formula C14H11ClN2OS and a molecular weight of 290.78 g/mol. Its IUPAC name is 2-(1-chloroethyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-chloroethyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID82065003
Molecular FormulaC14H11ClN2OS
Molecular Weight290.78 g/mol
Exact Mass290.03
IUPAC Name2-(1-chloroethyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(Cl)c1nc2sc(-c3ccccc3)cc2c(=O)[nH]1
InChIInChI=1S/C14H11ClN2OS/c1-8(15)12-16-13(18)10-7-11(19-14(10)17-12)9-5-3-2-4-6-9/h2-8H,1H3,(H,16,17,18)
InChIKeySERLXNXJDJFGHT-UHFFFAOYSA-N
XLogP3.95
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.78
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1-chloroethyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 82065003) is 2-(1-chloroethyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-chloroethyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-chloroethyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is CC(Cl)c1nc2sc(-c3ccccc3)cc2c(=O)[nH]1.
What is the InChIKey of 2-(1-chloroethyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is SERLXNXJDJFGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2OS/c1-8(15)12-16-13(18)10-7-11(19-14(10)17-12)9-5-3-2-4-6-9/h2-8H,1H3,(H,16,17,18).
What are the key properties of 2-(1-chloroethyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(1-chloroethyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 290.78 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 82065003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).