7-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one

C23H24ClN3O2S — CID 2574976

IUPAC7-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
SMILESCC(C)Cn1c(SCC(=O)N2CCc3ccccc3C2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C23H24ClN3O2S/c1-15(2)12-27-22(29)19-8-7-18(24)11-20(19)25-23(27)30-14-21(28)26-10-9-16-5-3-4-6-17(16)13-26/h3-8,11,15H,9-10,12-14H2,1-2H3
InChIKeySNIOYYCTFVOMTJ-UHFFFAOYSA-N
MW441.98 g/mol
LogP4.38
Rot. Bonds5

About 7-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one

7-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one (PubChem CID 2574976) has the molecular formula C23H24ClN3O2S and a molecular weight of 441.98 g/mol. Its IUPAC name is 7-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
PubChem CID2574976
Molecular FormulaC23H24ClN3O2S
Molecular Weight441.98 g/mol
Exact Mass441.13
IUPAC Name7-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
SMILESCC(C)Cn1c(SCC(=O)N2CCc3ccccc3C2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C23H24ClN3O2S/c1-15(2)12-27-22(29)19-8-7-18(24)11-20(19)25-23(27)30-14-21(28)26-10-9-16-5-3-4-6-17(16)13-26/h3-8,11,15H,9-10,12-14H2,1-2H3
InChIKeySNIOYYCTFVOMTJ-UHFFFAOYSA-N
XLogP4.38
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.98
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one?
The IUPAC name of 7-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one (CID 2574976) is 7-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one is CC(C)Cn1c(SCC(=O)N2CCc3ccccc3C2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one?
The InChIKey is SNIOYYCTFVOMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2S/c1-15(2)12-27-22(29)19-8-7-18(24)11-20(19)25-23(27)30-14-21(28)26-10-9-16-5-3-4-6-17(16)13-26/h3-8,11,15H,9-10,12-14H2,1-2H3.
What are the key properties of 7-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one?
7-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one has a molecular weight of 441.98 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one is sourced from PubChem (CID 2574976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).