2-[(1R)-2-oxocyclohexyl]sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

C19H18N2O2S3 — CID 7484280

IUPAC2-[(1R)-2-oxocyclohexyl]sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(S[C@@H]2CCCCC2=O)nc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C19H18N2O2S3/c1-2-9-21-18(23)16-12(14-8-5-10-24-14)11-25-17(16)20-19(21)26-15-7-4-3-6-13(15)22/h2,5,8,10-11,15H,1,3-4,6-7,9H2/t15-/m1/s1
InChIKeyXBJANZUXYPQXDK-OAHLLOKOSA-N
MW402.57 g/mol
LogP4.98
Rot. Bonds5

About 2-[(1R)-2-oxocyclohexyl]sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

2-[(1R)-2-oxocyclohexyl]sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (PubChem CID 7484280) has the molecular formula C19H18N2O2S3 and a molecular weight of 402.57 g/mol. Its IUPAC name is 2-[(1R)-2-oxocyclohexyl]sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1R)-2-oxocyclohexyl]sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
PubChem CID7484280
Molecular FormulaC19H18N2O2S3
Molecular Weight402.57 g/mol
Exact Mass402.05
IUPAC Name2-[(1R)-2-oxocyclohexyl]sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(S[C@@H]2CCCCC2=O)nc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C19H18N2O2S3/c1-2-9-21-18(23)16-12(14-8-5-10-24-14)11-25-17(16)20-19(21)26-15-7-4-3-6-13(15)22/h2,5,8,10-11,15H,1,3-4,6-7,9H2/t15-/m1/s1
InChIKeyXBJANZUXYPQXDK-OAHLLOKOSA-N
XLogP4.98
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-2-oxocyclohexyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 7870180
5,6-dimethyl-2-[(1S)-2-oxocyclohexyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 7885970
(2R)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile
CID 2591124
3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 25345034
N,N-dimethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 78734377
2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 16520157
(2S)-N-ethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 8601104
N-butyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7963000
N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2239077
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
N-(4-ethylphenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 16520105
2-but-3-enylsulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 86777784

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-oxocyclohexyl]sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1R)-2-oxocyclohexyl]sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (CID 7484280) is 2-[(1R)-2-oxocyclohexyl]sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1R)-2-oxocyclohexyl]sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1R)-2-oxocyclohexyl]sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(S[C@@H]2CCCCC2=O)nc2scc(-c3cccs3)c2c1=O.
What is the InChIKey of 2-[(1R)-2-oxocyclohexyl]sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is XBJANZUXYPQXDK-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H18N2O2S3/c1-2-9-21-18(23)16-12(14-8-5-10-24-14)11-25-17(16)20-19(21)26-15-7-4-3-6-13(15)22/h2,5,8,10-11,15H,1,3-4,6-7,9H2/t15-/m1/s1.
What are the key properties of 2-[(1R)-2-oxocyclohexyl]sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
2-[(1R)-2-oxocyclohexyl]sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 402.57 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-oxocyclohexyl]sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7484280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).