3-(4-chlorophenyl)-2-phenacylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one

C31H27ClN2O2S — CID 23771205

IUPAC3-(4-chlorophenyl)-2-phenacylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)C1(CCCCC1)Cc1ccccc1-2)c1ccccc1
InChIInChI=1S/C31H27ClN2O2S/c32-23-13-15-24(16-14-23)34-29(36)27-28(33-30(34)37-20-26(35)21-9-3-1-4-10-21)25-12-6-5-11-22(25)19-31(27)17-7-2-8-18-31/h1,3-6,9-16H,2,7-8,17-20H2
InChIKeyNMJNCKXKINHVEJ-UHFFFAOYSA-N
MW527.09 g/mol
LogP7.29
Rot. Bonds5

About 3-(4-chlorophenyl)-2-phenacylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one

3-(4-chlorophenyl)-2-phenacylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 23771205) has the molecular formula C31H27ClN2O2S and a molecular weight of 527.09 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-phenacylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-phenacylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
PubChem CID23771205
Molecular FormulaC31H27ClN2O2S
Molecular Weight527.09 g/mol
Exact Mass526.15
IUPAC Name3-(4-chlorophenyl)-2-phenacylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)C1(CCCCC1)Cc1ccccc1-2)c1ccccc1
InChIInChI=1S/C31H27ClN2O2S/c32-23-13-15-24(16-14-23)34-29(36)27-28(33-30(34)37-20-26(35)21-9-3-1-4-10-21)25-12-6-5-11-22(25)19-31(27)17-7-2-8-18-31/h1,3-6,9-16H,2,7-8,17-20H2
InChIKeyNMJNCKXKINHVEJ-UHFFFAOYSA-N
XLogP7.29
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.09
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-phenacylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-phenacylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 23771205) is 3-(4-chlorophenyl)-2-phenacylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-phenacylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-phenacylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)C1(CCCCC1)Cc1ccccc1-2)c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-phenacylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The InChIKey is NMJNCKXKINHVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2O2S/c32-23-13-15-24(16-14-23)34-29(36)27-28(33-30(34)37-20-26(35)21-9-3-1-4-10-21)25-12-6-5-11-22(25)19-31(27)17-7-2-8-18-31/h1,3-6,9-16H,2,7-8,17-20H2.
What are the key properties of 3-(4-chlorophenyl)-2-phenacylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
3-(4-chlorophenyl)-2-phenacylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 527.09 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-phenacylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 23771205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).