3-(cyclopentylmethyl)-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one

C22H26N2OS — CID 1212774

IUPAC3-(cyclopentylmethyl)-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
SMILESO=c1c2c([nH]c(=S)n1CC1CCCC1)-c1ccccc1CC21CCCC1
InChIInChI=1S/C22H26N2OS/c25-20-18-19(23-21(26)24(20)14-15-7-1-2-8-15)17-10-4-3-9-16(17)13-22(18)11-5-6-12-22/h3-4,9-10,15H,1-2,5-8,11-14H2,(H,23,26)
InChIKeyFXCHRXLLPCVLDE-UHFFFAOYSA-N
MW366.53 g/mol
LogP5.13
Rot. Bonds2

About 3-(cyclopentylmethyl)-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one

3-(cyclopentylmethyl)-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one (PubChem CID 1212774) has the molecular formula C22H26N2OS and a molecular weight of 366.53 g/mol. Its IUPAC name is 3-(cyclopentylmethyl)-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one.

Molecular Properties

Compound Name3-(cyclopentylmethyl)-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
PubChem CID1212774
Molecular FormulaC22H26N2OS
Molecular Weight366.53 g/mol
Exact Mass366.18
IUPAC Name3-(cyclopentylmethyl)-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
SMILESO=c1c2c([nH]c(=S)n1CC1CCCC1)-c1ccccc1CC21CCCC1
InChIInChI=1S/C22H26N2OS/c25-20-18-19(23-21(26)24(20)14-15-7-1-2-8-15)17-10-4-3-9-16(17)13-22(18)11-5-6-12-22/h3-4,9-10,15H,1-2,5-8,11-14H2,(H,23,26)
InChIKeyFXCHRXLLPCVLDE-UHFFFAOYSA-N
XLogP5.13
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethyl)-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The IUPAC name of 3-(cyclopentylmethyl)-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one (CID 1212774) is 3-(cyclopentylmethyl)-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one.
What is the SMILES notation for 3-(cyclopentylmethyl)-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The canonical SMILES for 3-(cyclopentylmethyl)-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one is O=c1c2c([nH]c(=S)n1CC1CCCC1)-c1ccccc1CC21CCCC1.
What is the InChIKey of 3-(cyclopentylmethyl)-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The InChIKey is FXCHRXLLPCVLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2OS/c25-20-18-19(23-21(26)24(20)14-15-7-1-2-8-15)17-10-4-3-9-16(17)13-22(18)11-5-6-12-22/h3-4,9-10,15H,1-2,5-8,11-14H2,(H,23,26).
What are the key properties of 3-(cyclopentylmethyl)-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
3-(cyclopentylmethyl)-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one has a molecular weight of 366.53 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethyl)-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one is sourced from PubChem (CID 1212774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).