3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

C19H14ClN5O2S — CID 171903372

IUPAC3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESN#CCCN1C(=O)N(c2cnccn2)C(=O)C2SC(c3ccccc3Cl)=CC21
InChIInChI=1S/C19H14ClN5O2S/c20-13-5-2-1-4-12(13)15-10-14-17(28-15)18(26)25(16-11-22-7-8-23-16)19(27)24(14)9-3-6-21/h1-2,4-5,7-8,10-11,14,17H,3,9H2
InChIKeyJVNRWNHAAYZKPQ-UHFFFAOYSA-N
MW411.87 g/mol
LogP3.34
Rot. Bonds4

About 3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903372) has the molecular formula C19H14ClN5O2S and a molecular weight of 411.87 g/mol. Its IUPAC name is 3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
PubChem CID171903372
Molecular FormulaC19H14ClN5O2S
Molecular Weight411.87 g/mol
Exact Mass411.06
IUPAC Name3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESN#CCCN1C(=O)N(c2cnccn2)C(=O)C2SC(c3ccccc3Cl)=CC21
InChIInChI=1S/C19H14ClN5O2S/c20-13-5-2-1-4-12(13)15-10-14-17(28-15)18(26)25(16-11-22-7-8-23-16)19(27)24(14)9-3-6-21/h1-2,4-5,7-8,10-11,14,17H,3,9H2
InChIKeyJVNRWNHAAYZKPQ-UHFFFAOYSA-N
XLogP3.34
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-chloro-2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile
CID 171903476
2-[1-(2-cyanoethyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]benzonitrile
CID 171903402
2-[3-(5-chloro-3-pyridinyl)-1-(2-cyanoethyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile
CID 171903410
3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772228
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-cyclopropyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 171903466
6-(2-chlorophenyl)-3-(5-cyclopropyl-3-pyridinyl)-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
CID 171903180
3-[6-(2-chloro-5-methoxy-3-pyridinyl)-3-(2,3-dimethylpyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 171903571
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 171903504
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-ethyl-2-methylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 171903482
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(3-methyl-2H-pyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 171903312
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 171903540
2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-(trifluoromethyl)benzonitrile
CID 171903319

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903372) is 3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is N#CCCN1C(=O)N(c2cnccn2)C(=O)C2SC(c3ccccc3Cl)=CC21.
What is the InChIKey of 3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is JVNRWNHAAYZKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O2S/c20-13-5-2-1-4-12(13)15-10-14-17(28-15)18(26)25(16-11-22-7-8-23-16)19(27)24(14)9-3-6-21/h1-2,4-5,7-8,10-11,14,17H,3,9H2.
What are the key properties of 3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 411.87 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).