3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one

C12H7ClN2O2S2 — CID 60700955

IUPAC3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2ccsc2c1=O)c1ccc(Cl)s1
InChIInChI=1S/C12H7ClN2O2S2/c13-10-2-1-9(19-10)8(16)5-15-6-14-7-3-4-18-11(7)12(15)17/h1-4,6H,5H2
InChIKeyYBJGJTXNDBAPJG-UHFFFAOYSA-N
MW310.79 g/mol
LogP3.06
Rot. Bonds3

About 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one

3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 60700955) has the molecular formula C12H7ClN2O2S2 and a molecular weight of 310.79 g/mol. Its IUPAC name is 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID60700955
Molecular FormulaC12H7ClN2O2S2
Molecular Weight310.79 g/mol
Exact Mass309.96
IUPAC Name3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2ccsc2c1=O)c1ccc(Cl)s1
InChIInChI=1S/C12H7ClN2O2S2/c13-10-2-1-9(19-10)8(16)5-15-6-14-7-3-4-18-11(7)12(15)17/h1-4,6H,5H2
InChIKeyYBJGJTXNDBAPJG-UHFFFAOYSA-N
XLogP3.06
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(2-fluorophenyl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 33278023
5-bromo-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one
CID 66309623
N-(4-chlorophenyl)-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetamide
CID 27065113
3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 18123501
3-methyl-4-(4-oxothieno[3,2-d]pyrimidin-3-yl)but-2-enoic acid
CID 77005789
3-(2-oxo-3-phenylpropyl)thieno[3,2-d]pyrimidin-4-one
CID 62023205
3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 18123516
N-cyclopropyl-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetamide
CID 33277929
3-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-d]pyrimidin-4-one
CID 51280170
butyl 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetate
CID 54940897
3-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 41095519
3-[(E)-3-chloroprop-2-enyl]thieno[3,2-d]pyrimidin-4-one
CID 115575432

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one (CID 60700955) is 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one is O=C(Cn1cnc2ccsc2c1=O)c1ccc(Cl)s1.
What is the InChIKey of 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is YBJGJTXNDBAPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O2S2/c13-10-2-1-9(19-10)8(16)5-15-6-14-7-3-4-18-11(7)12(15)17/h1-4,6H,5H2.
What are the key properties of 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one?
3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 310.79 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 60700955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).