3-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile

C12H11N3OS2 — CID 17400646

IUPAC3-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile
SMILESC=CCn1c(SCCC#N)nc2sccc2c1=O
InChIInChI=1S/C12H11N3OS2/c1-2-6-15-11(16)9-4-8-17-10(9)14-12(15)18-7-3-5-13/h2,4,8H,1,3,6-7H2
InChIKeyUSBLXPGCFVMBOY-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.65
Rot. Bonds5

About 3-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile

3-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile (PubChem CID 17400646) has the molecular formula C12H11N3OS2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile.

Molecular Properties

Compound Name3-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile
PubChem CID17400646
Molecular FormulaC12H11N3OS2
Molecular Weight277.37 g/mol
Exact Mass277.03
IUPAC Name3-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile
SMILESC=CCn1c(SCCC#N)nc2sccc2c1=O
InChIInChI=1S/C12H11N3OS2/c1-2-6-15-11(16)9-4-8-17-10(9)14-12(15)18-7-3-5-13/h2,4,8H,1,3,6-7H2
InChIKeyUSBLXPGCFVMBOY-UHFFFAOYSA-N
XLogP2.65
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 112784888
2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 112784883
2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 130188489
N,N-diethyl-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 78764090
propan-2-yl 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 102603041
N-(2-methylpropyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 42794276
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 51140921
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 78764245
N-(2-acetylphenyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 29243747
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 55384280
N-(furan-2-ylmethyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7201820
2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 17399309

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile?
The IUPAC name of 3-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile (CID 17400646) is 3-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile.
What is the SMILES notation for 3-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile?
The canonical SMILES for 3-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile is C=CCn1c(SCCC#N)nc2sccc2c1=O.
What is the InChIKey of 3-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile?
The InChIKey is USBLXPGCFVMBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS2/c1-2-6-15-11(16)9-4-8-17-10(9)14-12(15)18-7-3-5-13/h2,4,8H,1,3,6-7H2.
What are the key properties of 3-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile?
3-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile has a molecular weight of 277.37 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile is sourced from PubChem (CID 17400646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).