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

C29H32ClN3O2S — CID 3830589

IUPAC2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide
SMILESCCCCn1c(SCC(=O)Nc2cccc(Cl)c2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C29H32ClN3O2S/c1-2-3-16-33-27(35)25-26(23-13-6-5-10-20(23)18-29(25)14-7-4-8-15-29)32-28(33)36-19-24(34)31-22-12-9-11-21(30)17-22/h5-6,9-13,17H,2-4,7-8,14-16,18-19H2,1H3,(H,31,34)
InChIKeyWEFSSDULHGTPFJ-UHFFFAOYSA-N
MW522.11 g/mol
LogP6.85
Rot. Bonds7

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

2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide (PubChem CID 3830589) has the molecular formula C29H32ClN3O2S and a molecular weight of 522.11 g/mol. Its IUPAC name is 2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide
PubChem CID3830589
Molecular FormulaC29H32ClN3O2S
Molecular Weight522.11 g/mol
Exact Mass521.19
IUPAC Name2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide
SMILESCCCCn1c(SCC(=O)Nc2cccc(Cl)c2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C29H32ClN3O2S/c1-2-3-16-33-27(35)25-26(23-13-6-5-10-20(23)18-29(25)14-7-4-8-15-29)32-28(33)36-19-24(34)31-22-12-9-11-21(30)17-22/h5-6,9-13,17H,2-4,7-8,14-16,18-19H2,1H3,(H,31,34)
InChIKeyWEFSSDULHGTPFJ-UHFFFAOYSA-N
XLogP6.85
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.11
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide
CID 23612512
2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetonitrile
CID 2967958
2-[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2721868
2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(2-chlorophenyl)acetamide
CID 2068892
N-(3-chlorophenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide
CID 20896969
2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide
CID 1126088
N-(4-chlorophenyl)-2-[[(5S)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 1492109
N-(4-chlorophenyl)-2-[[(5R)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 1492110
N'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide
CID 5221655
N-(3-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2576774
2-(4-oxo-3-phenylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-phenylpropanamide
CID 5062000
(2R)-2-(4-oxo-3-phenylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-phenylpropanamide
CID 2721881

Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide (CID 3830589) is 2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide is CCCCn1c(SCC(=O)Nc2cccc(Cl)c2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide?
The InChIKey is WEFSSDULHGTPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O2S/c1-2-3-16-33-27(35)25-26(23-13-6-5-10-20(23)18-29(25)14-7-4-8-15-29)32-28(33)36-19-24(34)31-22-12-9-11-21(30)17-22/h5-6,9-13,17H,2-4,7-8,14-16,18-19H2,1H3,(H,31,34).
What are the key properties of 2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide?
2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide has a molecular weight of 522.11 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 3830589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).