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

C22H23ClN4O3S — CID 24587625

IUPAC3-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide
SMILESCCC(C)c1ccc(-n2c(SCCC(=O)NC(N)=O)nc3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C22H23ClN4O3S/c1-3-13(2)14-4-7-16(8-5-14)27-20(29)17-9-6-15(23)12-18(17)25-22(27)31-11-10-19(28)26-21(24)30/h4-9,12-13H,3,10-11H2,1-2H3,(H3,24,26,28,30)
InChIKeyUVPGIWVLAJYRAA-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.23
Rot. Bonds7

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

3-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide (PubChem CID 24587625) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is 3-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide.

Molecular Properties

Compound Name3-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide
PubChem CID24587625
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC Name3-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide
SMILESCCC(C)c1ccc(-n2c(SCCC(=O)NC(N)=O)nc3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C22H23ClN4O3S/c1-3-13(2)14-4-7-16(8-5-14)27-20(29)17-9-6-15(23)12-18(17)25-22(27)31-11-10-19(28)26-21(24)30/h4-9,12-13H,3,10-11H2,1-2H3,(H3,24,26,28,30)
InChIKeyUVPGIWVLAJYRAA-UHFFFAOYSA-N
XLogP4.23
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2669698
2-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 3409635
N-carbamoyl-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 42980480
(2S)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7908293
N-[4-[2-[3-[4-[(2R)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylacetyl]phenyl]-3-methylbutanamide
CID 2471501
6-[[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 24577752
7-chloro-3-(4-chlorophenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 3500107
2-[3-(4-butan-2-ylphenyl)-6-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 42975295
2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide
CID 5199700
2-[3-[4-[(2R)-butan-2-yl]phenyl]-6-chloro-4-oxoquinazolin-2-yl]sulfanylacetonitrile
CID 7358934
2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 3471205

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide?
The IUPAC name of 3-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide (CID 24587625) is 3-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide.
What is the SMILES notation for 3-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide?
The canonical SMILES for 3-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide is CCC(C)c1ccc(-n2c(SCCC(=O)NC(N)=O)nc3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of 3-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide?
The InChIKey is UVPGIWVLAJYRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-3-13(2)14-4-7-16(8-5-14)27-20(29)17-9-6-15(23)12-18(17)25-22(27)31-11-10-19(28)26-21(24)30/h4-9,12-13H,3,10-11H2,1-2H3,(H3,24,26,28,30).
What are the key properties of 3-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide?
3-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide has a molecular weight of 458.97 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide is sourced from PubChem (CID 24587625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).