(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

C20H18N6O2S2 — CID 41153276

IUPAC(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
SMILESCCCn1c(=O)c2ccccc2n2c(SCC(=O)[C@@H](C#N)c3nc(C)cs3)nnc12
InChIInChI=1S/C20H18N6O2S2/c1-3-8-25-18(28)13-6-4-5-7-15(13)26-19(25)23-24-20(26)30-11-16(27)14(9-21)17-22-12(2)10-29-17/h4-7,10,14H,3,8,11H2,1-2H3/t14-/m1/s1
InChIKeyWQNHFVSDTPFPKB-CQSZACIVSA-N
MW438.54 g/mol
LogP3.19
Rot. Bonds7

About (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

(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 (PubChem CID 41153276) has the molecular formula C20H18N6O2S2 and a molecular weight of 438.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID41153276
Molecular FormulaC20H18N6O2S2
Molecular Weight438.54 g/mol
Exact Mass438.09
IUPAC Name(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
SMILESCCCn1c(=O)c2ccccc2n2c(SCC(=O)[C@@H](C#N)c3nc(C)cs3)nnc12
InChIInChI=1S/C20H18N6O2S2/c1-3-8-25-18(28)13-6-4-5-7-15(13)26-19(25)23-24-20(26)30-11-16(27)14(9-21)17-22-12(2)10-29-17/h4-7,10,14H,3,8,11H2,1-2H3/t14-/m1/s1
InChIKeyWQNHFVSDTPFPKB-CQSZACIVSA-N
XLogP3.19
TPSA105.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

1-(2-oxopropylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493344
N-(4-methyl-1,3-thiazol-2-yl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 41432763
(2S)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8953845
(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
N-(2-cyanoethyl)-N-methyl-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 40629971
3-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 26487114
1-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16511864
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]but-2-enenitrile
CID 135959703
2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2493031
N-(2,6-difluorophenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493442
N-cyclopropyl-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493452
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCn1c(=O)c2ccccc2n2c(SCC(=O)[C@@H](C#N)c3nc(C)cs3)nnc12.
What is the InChIKey of (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?
The InChIKey is WQNHFVSDTPFPKB-CQSZACIVSA-N. The full InChI is InChI=1S/C20H18N6O2S2/c1-3-8-25-18(28)13-6-4-5-7-15(13)26-19(25)23-24-20(26)30-11-16(27)14(9-21)17-22-12(2)10-29-17/h4-7,10,14H,3,8,11H2,1-2H3/t14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 438.54 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 41153276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).