2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(2-chlorophenyl)acetamide

C32H30ClN3O2S — CID 2068892

IUPAC2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(2-chlorophenyl)acetamide
SMILESO=C(CSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCCC1)Cc1ccccc1-2)Nc1ccccc1Cl
InChIInChI=1S/C32H30ClN3O2S/c33-25-15-7-8-16-26(25)34-27(37)21-39-31-35-29-24-14-6-5-13-23(24)19-32(17-9-2-10-18-32)28(29)30(38)36(31)20-22-11-3-1-4-12-22/h1,3-8,11-16H,2,9-10,17-21H2,(H,34,37)
InChIKeyYKCUQOFCISWIBK-UHFFFAOYSA-N
MW556.13 g/mol
LogP7.10
Rot. Bonds6

About 2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(2-chlorophenyl)acetamide

2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(2-chlorophenyl)acetamide (PubChem CID 2068892) has the molecular formula C32H30ClN3O2S and a molecular weight of 556.13 g/mol. Its IUPAC name is 2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(2-chlorophenyl)acetamide
PubChem CID2068892
Molecular FormulaC32H30ClN3O2S
Molecular Weight556.13 g/mol
Exact Mass555.17
IUPAC Name2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(2-chlorophenyl)acetamide
SMILESO=C(CSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCCC1)Cc1ccccc1-2)Nc1ccccc1Cl
InChIInChI=1S/C32H30ClN3O2S/c33-25-15-7-8-16-26(25)34-27(37)21-39-31-35-29-24-14-6-5-13-23(24)19-32(17-9-2-10-18-32)28(29)30(38)36(31)20-22-11-3-1-4-12-22/h1,3-8,11-16H,2,9-10,17-21H2,(H,34,37)
InChIKeyYKCUQOFCISWIBK-UHFFFAOYSA-N
XLogP7.10
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.13
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(2-chlorophenyl)acetamide (CID 2068892) is 2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(2-chlorophenyl)acetamide is O=C(CSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCCC1)Cc1ccccc1-2)Nc1ccccc1Cl.
What is the InChIKey of 2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(2-chlorophenyl)acetamide?
The InChIKey is YKCUQOFCISWIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN3O2S/c33-25-15-7-8-16-26(25)34-27(37)21-39-31-35-29-24-14-6-5-13-23(24)19-32(17-9-2-10-18-32)28(29)30(38)36(31)20-22-11-3-1-4-12-22/h1,3-8,11-16H,2,9-10,17-21H2,(H,34,37).
What are the key properties of 2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(2-chlorophenyl)acetamide?
2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(2-chlorophenyl)acetamide has a molecular weight of 556.13 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 2068892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).