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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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).