2-(5-methylsulfanylthiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C12H12N2OS2 — CID 136961117

IUPAC2-(5-methylsulfanylthiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCSc1ccc(-c2nc3c(c(=O)[nH]2)CCC3)s1
InChIInChI=1S/C12H12N2OS2/c1-16-10-6-5-9(17-10)11-13-8-4-2-3-7(8)12(15)14-11/h5-6H,2-4H2,1H3,(H,13,14,15)
InChIKeyZZCUIUSAOCAACC-UHFFFAOYSA-N
MW264.38 g/mol
LogP2.71
Rot. Bonds2

About 2-(5-methylsulfanylthiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-(5-methylsulfanylthiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 136961117) has the molecular formula C12H12N2OS2 and a molecular weight of 264.38 g/mol. Its IUPAC name is 2-(5-methylsulfanylthiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(5-methylsulfanylthiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID136961117
Molecular FormulaC12H12N2OS2
Molecular Weight264.38 g/mol
Exact Mass264.04
IUPAC Name2-(5-methylsulfanylthiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCSc1ccc(-c2nc3c(c(=O)[nH]2)CCC3)s1
InChIInChI=1S/C12H12N2OS2/c1-16-10-6-5-9(17-10)11-13-8-4-2-3-7(8)12(15)14-11/h5-6H,2-4H2,1H3,(H,13,14,15)
InChIKeyZZCUIUSAOCAACC-UHFFFAOYSA-N
XLogP2.71
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-5-methylthiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136683063
2-(4-bromo-5-chlorothiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136683061
2-pyridin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975277
2-(2-ethylpyrazol-3-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137015390
2-(2-methylfuran-3-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136829190
2-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 978210
2-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136889662
2-(3-bromo-4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136924208
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135830947
2-isoquinolin-4-yl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136798678
2-(furan-2-yl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975234
2-iodo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136981066

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylsulfanylthiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-(5-methylsulfanylthiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 136961117) is 2-(5-methylsulfanylthiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-(5-methylsulfanylthiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-(5-methylsulfanylthiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is CSc1ccc(-c2nc3c(c(=O)[nH]2)CCC3)s1.
What is the InChIKey of 2-(5-methylsulfanylthiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is ZZCUIUSAOCAACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS2/c1-16-10-6-5-9(17-10)11-13-8-4-2-3-7(8)12(15)14-11/h5-6H,2-4H2,1H3,(H,13,14,15).
What are the key properties of 2-(5-methylsulfanylthiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-(5-methylsulfanylthiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 264.38 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylsulfanylthiophen-2-yl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 136961117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).