2-[3-(3-methylphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide

C26H27N3O2S — CID 1212327

IUPAC2-[3-(3-methylphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide
SMILESCc1cccc(-n2c(SCC(N)=O)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)c1
InChIInChI=1S/C26H27N3O2S/c1-17-8-7-10-19(14-17)29-24(31)22-23(28-25(29)32-16-21(27)30)20-11-4-3-9-18(20)15-26(22)12-5-2-6-13-26/h3-4,7-11,14H,2,5-6,12-13,15-16H2,1H3,(H2,27,30)
InChIKeyFYCUEJKWVXAIAE-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.54
Rot. Bonds4

About 2-[3-(3-methylphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide

2-[3-(3-methylphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide (PubChem CID 1212327) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide
PubChem CID1212327
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC Name2-[3-(3-methylphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide
SMILESCc1cccc(-n2c(SCC(N)=O)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)c1
InChIInChI=1S/C26H27N3O2S/c1-17-8-7-10-19(14-17)29-24(31)22-23(28-25(29)32-16-21(27)30)20-11-4-3-9-18(20)15-26(22)12-5-2-6-13-26/h3-4,7-11,14H,2,5-6,12-13,15-16H2,1H3,(H2,27,30)
InChIKeyFYCUEJKWVXAIAE-UHFFFAOYSA-N
XLogP4.54
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide?
The IUPAC name of 2-[3-(3-methylphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide (CID 1212327) is 2-[3-(3-methylphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide.
What is the SMILES notation for 2-[3-(3-methylphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide?
The canonical SMILES for 2-[3-(3-methylphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide is Cc1cccc(-n2c(SCC(N)=O)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)c1.
What is the InChIKey of 2-[3-(3-methylphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide?
The InChIKey is FYCUEJKWVXAIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-17-8-7-10-19(14-17)29-24(31)22-23(28-25(29)32-16-21(27)30)20-11-4-3-9-18(20)15-26(22)12-5-2-6-13-26/h3-4,7-11,14H,2,5-6,12-13,15-16H2,1H3,(H2,27,30).
What are the key properties of 2-[3-(3-methylphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide?
2-[3-(3-methylphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide has a molecular weight of 445.59 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide is sourced from PubChem (CID 1212327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).