2-[3-[4-[(2R)-butan-2-yl]phenyl]-6-chloro-4-oxoquinazolin-2-yl]sulfanylacetonitrile

C20H18ClN3OS — CID 7358934

IUPAC2-[3-[4-[(2R)-butan-2-yl]phenyl]-6-chloro-4-oxoquinazolin-2-yl]sulfanylacetonitrile
SMILESCC[C@@H](C)c1ccc(-n2c(SCC#N)nc3ccc(Cl)cc3c2=O)cc1
InChIInChI=1S/C20H18ClN3OS/c1-3-13(2)14-4-7-16(8-5-14)24-19(25)17-12-15(21)6-9-18(17)23-20(24)26-11-10-22/h4-9,12-13H,3,11H2,1-2H3/t13-/m1/s1
InChIKeyZDRNZACUXYFFSE-CYBMUJFWSA-N
MW383.90 g/mol
LogP5.17
Rot. Bonds5

About 2-[3-[4-[(2R)-butan-2-yl]phenyl]-6-chloro-4-oxoquinazolin-2-yl]sulfanylacetonitrile

2-[3-[4-[(2R)-butan-2-yl]phenyl]-6-chloro-4-oxoquinazolin-2-yl]sulfanylacetonitrile (PubChem CID 7358934) has the molecular formula C20H18ClN3OS and a molecular weight of 383.90 g/mol. Its IUPAC name is 2-[3-[4-[(2R)-butan-2-yl]phenyl]-6-chloro-4-oxoquinazolin-2-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[3-[4-[(2R)-butan-2-yl]phenyl]-6-chloro-4-oxoquinazolin-2-yl]sulfanylacetonitrile
PubChem CID7358934
Molecular FormulaC20H18ClN3OS
Molecular Weight383.90 g/mol
Exact Mass383.09
IUPAC Name2-[3-[4-[(2R)-butan-2-yl]phenyl]-6-chloro-4-oxoquinazolin-2-yl]sulfanylacetonitrile
SMILESCC[C@@H](C)c1ccc(-n2c(SCC#N)nc3ccc(Cl)cc3c2=O)cc1
InChIInChI=1S/C20H18ClN3OS/c1-3-13(2)14-4-7-16(8-5-14)24-19(25)17-12-15(21)6-9-18(17)23-20(24)26-11-10-22/h4-9,12-13H,3,11H2,1-2H3/t13-/m1/s1
InChIKeyZDRNZACUXYFFSE-CYBMUJFWSA-N
XLogP5.17
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.90
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-[4-[(2R)-butan-2-yl]phenyl]-6-chloro-4-oxoquinazolin-2-yl]sulfanylacetonitrile with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-6-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7358930
(2S)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7908293
2-[3-(4-butan-2-ylphenyl)-6-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 42975295
6-[[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 24577752
(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2669698
3-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide
CID 24587625
(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide
CID 2648054
2-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 3409635
N-[4-[2-[3-[4-[(2R)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylacetyl]phenyl]-3-methylbutanamide
CID 2471501
5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 2561551
2-[(4-bromophenyl)methylsulfanyl]-3-(4-butan-2-ylphenyl)quinazolin-4-one
CID 4253650
6-chloro-2-ethylsulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 112776292

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2R)-butan-2-yl]phenyl]-6-chloro-4-oxoquinazolin-2-yl]sulfanylacetonitrile?
The IUPAC name of 2-[3-[4-[(2R)-butan-2-yl]phenyl]-6-chloro-4-oxoquinazolin-2-yl]sulfanylacetonitrile (CID 7358934) is 2-[3-[4-[(2R)-butan-2-yl]phenyl]-6-chloro-4-oxoquinazolin-2-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[3-[4-[(2R)-butan-2-yl]phenyl]-6-chloro-4-oxoquinazolin-2-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[3-[4-[(2R)-butan-2-yl]phenyl]-6-chloro-4-oxoquinazolin-2-yl]sulfanylacetonitrile is CC[C@@H](C)c1ccc(-n2c(SCC#N)nc3ccc(Cl)cc3c2=O)cc1.
What is the InChIKey of 2-[3-[4-[(2R)-butan-2-yl]phenyl]-6-chloro-4-oxoquinazolin-2-yl]sulfanylacetonitrile?
The InChIKey is ZDRNZACUXYFFSE-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18ClN3OS/c1-3-13(2)14-4-7-16(8-5-14)24-19(25)17-12-15(21)6-9-18(17)23-20(24)26-11-10-22/h4-9,12-13H,3,11H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-[3-[4-[(2R)-butan-2-yl]phenyl]-6-chloro-4-oxoquinazolin-2-yl]sulfanylacetonitrile?
2-[3-[4-[(2R)-butan-2-yl]phenyl]-6-chloro-4-oxoquinazolin-2-yl]sulfanylacetonitrile has a molecular weight of 383.90 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(2R)-butan-2-yl]phenyl]-6-chloro-4-oxoquinazolin-2-yl]sulfanylacetonitrile is sourced from PubChem (CID 7358934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).