(2R)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile

C16H13N3OS3 — CID 2591124

IUPAC(2R)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile
SMILESC=CCn1c(S[C@H](C)C#N)nc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C16H13N3OS3/c1-3-6-19-15(20)13-11(12-5-4-7-21-12)9-22-14(13)18-16(19)23-10(2)8-17/h3-5,7,9-10H,1,6H2,2H3/t10-/m1/s1
InChIKeyFKMXDBLKQBXQMT-SNVBAGLBSA-N
MW359.50 g/mol
LogP4.38
Rot. Bonds5

About (2R)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile

(2R)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile (PubChem CID 2591124) has the molecular formula C16H13N3OS3 and a molecular weight of 359.50 g/mol. Its IUPAC name is (2R)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile.

Molecular Properties

Compound Name(2R)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile
PubChem CID2591124
Molecular FormulaC16H13N3OS3
Molecular Weight359.50 g/mol
Exact Mass359.02
IUPAC Name(2R)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile
SMILESC=CCn1c(S[C@H](C)C#N)nc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C16H13N3OS3/c1-3-6-19-15(20)13-11(12-5-4-7-21-12)9-22-14(13)18-16(19)23-10(2)8-17/h3-5,7,9-10H,1,6H2,2H3/t10-/m1/s1
InChIKeyFKMXDBLKQBXQMT-SNVBAGLBSA-N
XLogP4.38
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 54.38
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

N,N-dimethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 78734377
(2S)-N-ethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 8601104
N-(4-ethylphenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 16520105
N-(2-methoxyphenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 16520149
2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 112784893
3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 25345034
2-[(1R)-2-oxocyclohexyl]sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 7484280
N-butyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7963000
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
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 16520120
N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2239077
2-[(1R)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7882505

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile?
The IUPAC name of (2R)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile (CID 2591124) is (2R)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile.
What is the SMILES notation for (2R)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile?
The canonical SMILES for (2R)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile is C=CCn1c(S[C@H](C)C#N)nc2scc(-c3cccs3)c2c1=O.
What is the InChIKey of (2R)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile?
The InChIKey is FKMXDBLKQBXQMT-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H13N3OS3/c1-3-6-19-15(20)13-11(12-5-4-7-21-12)9-22-14(13)18-16(19)23-10(2)8-17/h3-5,7,9-10H,1,6H2,2H3/t10-/m1/s1.
What are the key properties of (2R)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile?
(2R)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile has a molecular weight of 359.50 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile is sourced from PubChem (CID 2591124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).