2-[(1R)-2-oxocyclohexyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C21H20N2O2S2 — CID 7870180

IUPAC2-[(1R)-2-oxocyclohexyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(S[C@@H]2CCCCC2=O)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C21H20N2O2S2/c1-2-12-23-20(25)18-15(14-8-4-3-5-9-14)13-26-19(18)22-21(23)27-17-11-7-6-10-16(17)24/h2-5,8-9,13,17H,1,6-7,10-12H2/t17-/m1/s1
InChIKeyRDXRSEZGBZTXGL-QGZVFWFLSA-N
MW396.54 g/mol
LogP4.91
Rot. Bonds5

About 2-[(1R)-2-oxocyclohexyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-[(1R)-2-oxocyclohexyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 7870180) has the molecular formula C21H20N2O2S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 2-[(1R)-2-oxocyclohexyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1R)-2-oxocyclohexyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID7870180
Molecular FormulaC21H20N2O2S2
Molecular Weight396.54 g/mol
Exact Mass396.10
IUPAC Name2-[(1R)-2-oxocyclohexyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(S[C@@H]2CCCCC2=O)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C21H20N2O2S2/c1-2-12-23-20(25)18-15(14-8-4-3-5-9-14)13-26-19(18)22-21(23)27-17-11-7-6-10-16(17)24/h2-5,8-9,13,17H,1,6-7,10-12H2/t17-/m1/s1
InChIKeyRDXRSEZGBZTXGL-QGZVFWFLSA-N
XLogP4.91
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-2-oxocyclohexyl]sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 7484280
5,6-dimethyl-2-[(1S)-2-oxocyclohexyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 7885970
N-cyclohexyl-N-ethyl-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 16541462
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914153
2-[(4-tert-butylphenyl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914169
2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 42969073
5-phenyl-3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 41479953
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914055
2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 25468712
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 42963782
10-[(1S)-2-oxocyclopentyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2678687
3-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-oxazolidin-2-one
CID 36572282

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-oxocyclohexyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1R)-2-oxocyclohexyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 7870180) is 2-[(1R)-2-oxocyclohexyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1R)-2-oxocyclohexyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1R)-2-oxocyclohexyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(S[C@@H]2CCCCC2=O)nc2scc(-c3ccccc3)c2c1=O.
What is the InChIKey of 2-[(1R)-2-oxocyclohexyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is RDXRSEZGBZTXGL-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20N2O2S2/c1-2-12-23-20(25)18-15(14-8-4-3-5-9-14)13-26-19(18)22-21(23)27-17-11-7-6-10-16(17)24/h2-5,8-9,13,17H,1,6-7,10-12H2/t17-/m1/s1.
What are the key properties of 2-[(1R)-2-oxocyclohexyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
2-[(1R)-2-oxocyclohexyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 396.54 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-oxocyclohexyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7870180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).