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

C15H13ClN2OS — CID 82104612

IUPAC2-(4-chlorophenyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)c1csc2nc(-c3ccc(Cl)cc3)[nH]c(=O)c12
InChIInChI=1S/C15H13ClN2OS/c1-8(2)11-7-20-15-12(11)14(19)17-13(18-15)9-3-5-10(16)6-4-9/h3-8H,1-2H3,(H,17,18,19)
InChIKeyBFHVCVHQTWKDRT-UHFFFAOYSA-N
MW304.80 g/mol
LogP4.43
Rot. Bonds2

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

2-(4-chlorophenyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 82104612) has the molecular formula C15H13ClN2OS and a molecular weight of 304.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID82104612
Molecular FormulaC15H13ClN2OS
Molecular Weight304.80 g/mol
Exact Mass304.04
IUPAC Name2-(4-chlorophenyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)c1csc2nc(-c3ccc(Cl)cc3)[nH]c(=O)c12
InChIInChI=1S/C15H13ClN2OS/c1-8(2)11-7-20-15-12(11)14(19)17-13(18-15)9-3-5-10(16)6-4-9/h3-8H,1-2H3,(H,17,18,19)
InChIKeyBFHVCVHQTWKDRT-UHFFFAOYSA-N
XLogP4.43
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-chloroethyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 43150203
5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868602
2-(4-chlorophenyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868588
2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890377
5-(2-methylpropyl)-2-thiophen-3-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47297455
2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7576180
5-(2-bromo-5-methylphenyl)-2-(4-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868599
2-(3,4-dihydroxyphenyl)-5-(2-methylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 176513898
5-(2-methylpropyl)-2-[4-(pyrazol-1-ylmethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 167817151
5-(4-bromophenyl)-2-pyridin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889218
5-(2-methylpropyl)-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47007200
5-(4-chlorophenyl)-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 31622793

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-chlorophenyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 82104612) is 2-(4-chlorophenyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is CC(C)c1csc2nc(-c3ccc(Cl)cc3)[nH]c(=O)c12.
What is the InChIKey of 2-(4-chlorophenyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BFHVCVHQTWKDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS/c1-8(2)11-7-20-15-12(11)14(19)17-13(18-15)9-3-5-10(16)6-4-9/h3-8H,1-2H3,(H,17,18,19).
What are the key properties of 2-(4-chlorophenyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(4-chlorophenyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 304.80 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 82104612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).