4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile

C24H23N3O3S3 — CID 30665341

IUPAC4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile
SMILESCOc1ccc(CCn2c(SCCCC#N)nc3scc(-c4cccs4)c3c2=O)cc1OC
InChIInChI=1S/C24H23N3O3S3/c1-29-18-8-7-16(14-19(18)30-2)9-11-27-23(28)21-17(20-6-5-13-31-20)15-33-22(21)26-24(27)32-12-4-3-10-25/h5-8,13-15H,3-4,9,11-12H2,1-2H3
InChIKeyIDTWYDJACCIDRL-UHFFFAOYSA-N
MW497.67 g/mol
LogP5.84
Rot. Bonds10

About 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile

4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile (PubChem CID 30665341) has the molecular formula C24H23N3O3S3 and a molecular weight of 497.67 g/mol. Its IUPAC name is 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile.

Molecular Properties

Compound Name4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile
PubChem CID30665341
Molecular FormulaC24H23N3O3S3
Molecular Weight497.67 g/mol
Exact Mass497.09
IUPAC Name4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile
SMILESCOc1ccc(CCn2c(SCCCC#N)nc3scc(-c4cccs4)c3c2=O)cc1OC
InChIInChI=1S/C24H23N3O3S3/c1-29-18-8-7-16(14-19(18)30-2)9-11-27-23(28)21-17(20-6-5-13-31-20)15-33-22(21)26-24(27)32-12-4-3-10-25/h5-8,13-15H,3-4,9,11-12H2,1-2H3
InChIKeyIDTWYDJACCIDRL-UHFFFAOYSA-N
XLogP5.84
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.67
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile?
The IUPAC name of 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile (CID 30665341) is 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile.
What is the SMILES notation for 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile?
The canonical SMILES for 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile is COc1ccc(CCn2c(SCCCC#N)nc3scc(-c4cccs4)c3c2=O)cc1OC.
What is the InChIKey of 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile?
The InChIKey is IDTWYDJACCIDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S3/c1-29-18-8-7-16(14-19(18)30-2)9-11-27-23(28)21-17(20-6-5-13-31-20)15-33-22(21)26-24(27)32-12-4-3-10-25/h5-8,13-15H,3-4,9,11-12H2,1-2H3.
What are the key properties of 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile?
4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile has a molecular weight of 497.67 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile is sourced from PubChem (CID 30665341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).