(2R)-4-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

C25H30N4O2S2 — CID 41082508

IUPAC(2R)-4-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1csc([C@H](C#N)C(=O)CSc2nc3ccccc3c(=O)n2CCCCCCC(C)C)n1
InChIInChI=1S/C25H30N4O2S2/c1-17(2)10-6-4-5-9-13-29-24(31)19-11-7-8-12-21(19)28-25(29)33-16-22(30)20(14-26)23-27-18(3)15-32-23/h7-8,11-12,15,17,20H,4-6,9-10,13,16H2,1-3H3/t20-/m1/s1
InChIKeyRKHFEVUWILTTTB-HXUWFJFHSA-N
MW482.68 g/mol
LogP5.74
Rot. Bonds12

About (2R)-4-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

(2R)-4-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (PubChem CID 41082508) has the molecular formula C25H30N4O2S2 and a molecular weight of 482.68 g/mol. Its IUPAC name is (2R)-4-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name(2R)-4-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
PubChem CID41082508
Molecular FormulaC25H30N4O2S2
Molecular Weight482.68 g/mol
Exact Mass482.18
IUPAC Name(2R)-4-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1csc([C@H](C#N)C(=O)CSc2nc3ccccc3c(=O)n2CCCCCCC(C)C)n1
InChIInChI=1S/C25H30N4O2S2/c1-17(2)10-6-4-5-9-13-29-24(31)19-11-7-8-12-21(19)28-25(29)33-16-22(30)20(14-26)23-27-18(3)15-32-23/h7-8,11-12,15,17,20H,4-6,9-10,13,16H2,1-3H3/t20-/m1/s1
InChIKeyRKHFEVUWILTTTB-HXUWFJFHSA-N
XLogP5.74
TPSA88.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.68
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-4-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
ethyl N-[2-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 18278755
(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
4-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 43054813
(2S)-4-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 92786947
4-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 4809244
(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
3-(3-methylbutyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 112777878
6-[2-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
CID 55427478
4-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 55536140
N-(4-methyl-1,3-thiazol-2-yl)-2-[4-oxo-3-(3-phenylpropyl)quinazolin-2-yl]sulfanylacetamide
CID 31662231
(2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]butanenitrile
CID 40718152

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The IUPAC name of (2R)-4-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (CID 41082508) is (2R)-4-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.
What is the SMILES notation for (2R)-4-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The canonical SMILES for (2R)-4-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is Cc1csc([C@H](C#N)C(=O)CSc2nc3ccccc3c(=O)n2CCCCCCC(C)C)n1.
What is the InChIKey of (2R)-4-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The InChIKey is RKHFEVUWILTTTB-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H30N4O2S2/c1-17(2)10-6-4-5-9-13-29-24(31)19-11-7-8-12-21(19)28-25(29)33-16-22(30)20(14-26)23-27-18(3)15-32-23/h7-8,11-12,15,17,20H,4-6,9-10,13,16H2,1-3H3/t20-/m1/s1.
What are the key properties of (2R)-4-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
(2R)-4-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile has a molecular weight of 482.68 g/mol, XLogP of 5.74, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 41082508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).