2-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide

C24H27ClN4O3S — CID 3409635

IUPAC2-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)C(C)Sc1nc2cc(Cl)ccc2c(=O)n1-c1ccc(C(C)CC)cc1
InChIInChI=1S/C24H27ClN4O3S/c1-5-14(3)16-7-10-18(11-8-16)29-22(31)19-12-9-17(25)13-20(19)27-24(29)33-15(4)21(30)28-23(32)26-6-2/h7-15H,5-6H2,1-4H3,(H2,26,28,30,32)
InChIKeyCKUZEKACOQOVJB-UHFFFAOYSA-N
MW487.03 g/mol
LogP4.88
Rot. Bonds7

About 2-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide

2-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide (PubChem CID 3409635) has the molecular formula C24H27ClN4O3S and a molecular weight of 487.03 g/mol. Its IUPAC name is 2-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
PubChem CID3409635
Molecular FormulaC24H27ClN4O3S
Molecular Weight487.03 g/mol
Exact Mass486.15
IUPAC Name2-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)C(C)Sc1nc2cc(Cl)ccc2c(=O)n1-c1ccc(C(C)CC)cc1
InChIInChI=1S/C24H27ClN4O3S/c1-5-14(3)16-7-10-18(11-8-16)29-22(31)19-12-9-17(25)13-20(19)27-24(29)33-15(4)21(30)28-23(32)26-6-2/h7-15H,5-6H2,1-4H3,(H2,26,28,30,32)
InChIKeyCKUZEKACOQOVJB-UHFFFAOYSA-N
XLogP4.88
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.03
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide 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)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 4590966
(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2669698
(2S)-2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 25486842
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-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2615391
(2S)-N-(ethylcarbamoyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2638342
N-(4-acetamidophenyl)-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16541387
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
N-[4-[2-[3-[4-[(2R)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylacetyl]phenyl]-3-methylbutanamide
CID 2471501

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide?
The IUPAC name of 2-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide (CID 3409635) is 2-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide.
What is the SMILES notation for 2-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide?
The canonical SMILES for 2-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide is CCNC(=O)NC(=O)C(C)Sc1nc2cc(Cl)ccc2c(=O)n1-c1ccc(C(C)CC)cc1.
What is the InChIKey of 2-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide?
The InChIKey is CKUZEKACOQOVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3S/c1-5-14(3)16-7-10-18(11-8-16)29-22(31)19-12-9-17(25)13-20(19)27-24(29)33-15(4)21(30)28-23(32)26-6-2/h7-15H,5-6H2,1-4H3,(H2,26,28,30,32).
What are the key properties of 2-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide?
2-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide has a molecular weight of 487.03 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide is sourced from PubChem (CID 3409635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).