(2R)-4-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

C16H14N4O2S3 — CID 30803812

IUPAC(2R)-4-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCCn1c(SCC(=O)[C@@H](C#N)c2nc(C)cs2)nc2ccsc2c1=O
InChIInChI=1S/C16H14N4O2S3/c1-3-20-15(22)13-11(4-5-23-13)19-16(20)25-8-12(21)10(6-17)14-18-9(2)7-24-14/h4-5,7,10H,3,8H2,1-2H3/t10-/m1/s1
InChIKeyCYDJQWDGVMGUKF-SNVBAGLBSA-N
MW390.52 g/mol
LogP3.21
Rot. Bonds6

About (2R)-4-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

(2R)-4-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (PubChem CID 30803812) has the molecular formula C16H14N4O2S3 and a molecular weight of 390.52 g/mol. Its IUPAC name is (2R)-4-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name(2R)-4-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
PubChem CID30803812
Molecular FormulaC16H14N4O2S3
Molecular Weight390.52 g/mol
Exact Mass390.03
IUPAC Name(2R)-4-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCCn1c(SCC(=O)[C@@H](C#N)c2nc(C)cs2)nc2ccsc2c1=O
InChIInChI=1S/C16H14N4O2S3/c1-3-20-15(22)13-11(4-5-23-13)19-16(20)25-8-12(21)10(6-17)14-18-9(2)7-24-14/h4-5,7,10H,3,8H2,1-2H3/t10-/m1/s1
InChIKeyCYDJQWDGVMGUKF-SNVBAGLBSA-N
XLogP3.21
TPSA88.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 43054813
(2R)-4-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 41082508
(2S)-4-(4-chlorophenyl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 41099344
3-ethyl-2-propylsulfanylthieno[3,2-d]pyrimidin-4-one
CID 3484012
(2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-thieno[2,3-d]pyrimidin-4-ylsulfanylbutanenitrile
CID 8950511
N-(cyanomethyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 30803808
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-pentan-2-ylacetamide
CID 46567853
(2R)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8950549
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]butanenitrile
CID 41153276
N-cyclopropyl-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35198363
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-4-naphthalen-2-ylsulfanyl-3-oxobutanenitrile
CID 8954690
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 46567746

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The IUPAC name of (2R)-4-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (CID 30803812) is (2R)-4-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.
What is the SMILES notation for (2R)-4-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The canonical SMILES for (2R)-4-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is CCn1c(SCC(=O)[C@@H](C#N)c2nc(C)cs2)nc2ccsc2c1=O.
What is the InChIKey of (2R)-4-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The InChIKey is CYDJQWDGVMGUKF-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H14N4O2S3/c1-3-20-15(22)13-11(4-5-23-13)19-16(20)25-8-12(21)10(6-17)14-18-9(2)7-24-14/h4-5,7,10H,3,8H2,1-2H3/t10-/m1/s1.
What are the key properties of (2R)-4-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
(2R)-4-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile has a molecular weight of 390.52 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 30803812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).