4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

C16H14N4OS3 — CID 17398695

IUPAC4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCCc1cc2c(SCC(=O)C(C#N)c3nc(C)cs3)ncnc2s1
InChIInChI=1S/C16H14N4OS3/c1-3-10-4-11-14(18-8-19-15(11)24-10)23-7-13(21)12(5-17)16-20-9(2)6-22-16/h4,6,8,12H,3,7H2,1-2H3
InChIKeyMSIYLAGAOMUHNT-UHFFFAOYSA-N
MW374.52 g/mol
LogP3.99
Rot. Bonds6

About 4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (PubChem CID 17398695) has the molecular formula C16H14N4OS3 and a molecular weight of 374.52 g/mol. Its IUPAC name is 4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
PubChem CID17398695
Molecular FormulaC16H14N4OS3
Molecular Weight374.52 g/mol
Exact Mass374.03
IUPAC Name4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCCc1cc2c(SCC(=O)C(C#N)c3nc(C)cs3)ncnc2s1
InChIInChI=1S/C16H14N4OS3/c1-3-10-4-11-14(18-8-19-15(11)24-10)23-7-13(21)12(5-17)16-20-9(2)6-22-16/h4,6,8,12H,3,7H2,1-2H3
InChIKeyMSIYLAGAOMUHNT-UHFFFAOYSA-N
XLogP3.99
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The IUPAC name of 4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (CID 17398695) is 4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.
What is the SMILES notation for 4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The canonical SMILES for 4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is CCc1cc2c(SCC(=O)C(C#N)c3nc(C)cs3)ncnc2s1.
What is the InChIKey of 4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The InChIKey is MSIYLAGAOMUHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS3/c1-3-10-4-11-14(18-8-19-15(11)24-10)23-7-13(21)12(5-17)16-20-9(2)6-22-16/h4,6,8,12H,3,7H2,1-2H3.
What are the key properties of 4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile has a molecular weight of 374.52 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 17398695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).