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

C21H22ClN3O2S — CID 2669698

IUPAC(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCC[C@H](C)c1ccc(-n2c(S[C@H](C)C(N)=O)nc3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C21H22ClN3O2S/c1-4-12(2)14-5-8-16(9-6-14)25-20(27)17-10-7-15(22)11-18(17)24-21(25)28-13(3)19(23)26/h5-13H,4H2,1-3H3,(H2,23,26)/t12-,13+/m0/s1
InChIKeyDKLROQMWYWPLBE-QWHCGFSZSA-N
MW415.95 g/mol
LogP4.52
Rot. Bonds6

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

(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 2669698) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is (2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID2669698
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCC[C@H](C)c1ccc(-n2c(S[C@H](C)C(N)=O)nc3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C21H22ClN3O2S/c1-4-12(2)14-5-8-16(9-6-14)25-20(27)17-10-7-15(22)11-18(17)24-21(25)28-13(3)19(23)26/h5-13H,4H2,1-3H3,(H2,23,26)/t12-,13+/m0/s1
InChIKeyDKLROQMWYWPLBE-QWHCGFSZSA-N
XLogP4.52
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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
(2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2580849
3-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide
CID 24587625
(2S)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7908293
(2R)-2-[7-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7907993
6-[[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 24577752
N-carbamoyl-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 42980480
(2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-6-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7358930
N-[4-[2-[3-[4-[(2R)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylacetyl]phenyl]-3-methylbutanamide
CID 2471501
N-(4-acetamidophenyl)-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16541387
7-chloro-3-(4-chlorophenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 3500107

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 2669698) is (2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanamide is CC[C@H](C)c1ccc(-n2c(S[C@H](C)C(N)=O)nc3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of (2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is DKLROQMWYWPLBE-QWHCGFSZSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-4-12(2)14-5-8-16(9-6-14)25-20(27)17-10-7-15(22)11-18(17)24-21(25)28-13(3)19(23)26/h5-13H,4H2,1-3H3,(H2,23,26)/t12-,13+/m0/s1.
What are the key properties of (2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 415.95 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 2669698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).