(2S)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile

C21H20ClN3OS — CID 7908293

IUPAC(2S)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
SMILESCC[C@H](C)c1ccc(-n2c(S[C@@H](C)C#N)nc3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C21H20ClN3OS/c1-4-13(2)15-5-8-17(9-6-15)25-20(26)18-10-7-16(22)11-19(18)24-21(25)27-14(3)12-23/h5-11,13-14H,4H2,1-3H3/t13-,14-/m0/s1
InChIKeyGJKPITVWEYYZSM-KBPBESRZSA-N
MW397.93 g/mol
LogP5.56
Rot. Bonds5

About (2S)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile

(2S)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile (PubChem CID 7908293) has the molecular formula C21H20ClN3OS and a molecular weight of 397.93 g/mol. Its IUPAC name is (2S)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile.

Molecular Properties

Compound Name(2S)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
PubChem CID7908293
Molecular FormulaC21H20ClN3OS
Molecular Weight397.93 g/mol
Exact Mass397.10
IUPAC Name(2S)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
SMILESCC[C@H](C)c1ccc(-n2c(S[C@@H](C)C#N)nc3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C21H20ClN3OS/c1-4-13(2)15-5-8-17(9-6-15)25-20(26)18-10-7-16(22)11-19(18)24-21(25)27-14(3)12-23/h5-11,13-14H,4H2,1-3H3/t13-,14-/m0/s1
InChIKeyGJKPITVWEYYZSM-KBPBESRZSA-N
XLogP5.56
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.93
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile with MolForge

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Related Compounds

(2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-6-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7358930
(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2669698
(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
(2R)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile
CID 2488390
2-[3-[4-[(2R)-butan-2-yl]phenyl]-6-chloro-4-oxoquinazolin-2-yl]sulfanylacetonitrile
CID 7358934
3-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide
CID 24587625
6-[[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 24577752
(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7798464
N-[4-[2-[3-[4-[(2R)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylacetyl]phenyl]-3-methylbutanamide
CID 2471501
(2S)-2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanenitrile
CID 7739412
2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropyl-trimethylazanium
CID 27404

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile?
The IUPAC name of (2S)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile (CID 7908293) is (2S)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile.
What is the SMILES notation for (2S)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile?
The canonical SMILES for (2S)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile is CC[C@H](C)c1ccc(-n2c(S[C@@H](C)C#N)nc3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of (2S)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile?
The InChIKey is GJKPITVWEYYZSM-KBPBESRZSA-N. The full InChI is InChI=1S/C21H20ClN3OS/c1-4-13(2)15-5-8-17(9-6-15)25-20(26)18-10-7-16(22)11-19(18)24-21(25)27-14(3)12-23/h5-11,13-14H,4H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile?
(2S)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile has a molecular weight of 397.93 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile is sourced from PubChem (CID 7908293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).