2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanyl-N-(2-phenylethyl)acetamide

C24H29NO2S — CID 4085972

IUPAC2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanyl-N-(2-phenylethyl)acetamide
SMILESCc1ccc2c(c1)C(SCC(=O)NCCc1ccccc1)CC1(CCCC1)O2
InChIInChI=1S/C24H29NO2S/c1-18-9-10-21-20(15-18)22(16-24(27-21)12-5-6-13-24)28-17-23(26)25-14-11-19-7-3-2-4-8-19/h2-4,7-10,15,22H,5-6,11-14,16-17H2,1H3,(H,25,26)
InChIKeyVTXLZSURMFOLII-UHFFFAOYSA-N
MW395.57 g/mol
LogP5.22
Rot. Bonds6

About 2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanyl-N-(2-phenylethyl)acetamide

2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanyl-N-(2-phenylethyl)acetamide (PubChem CID 4085972) has the molecular formula C24H29NO2S and a molecular weight of 395.57 g/mol. Its IUPAC name is 2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanyl-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanyl-N-(2-phenylethyl)acetamide
PubChem CID4085972
Molecular FormulaC24H29NO2S
Molecular Weight395.57 g/mol
Exact Mass395.19
IUPAC Name2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanyl-N-(2-phenylethyl)acetamide
SMILESCc1ccc2c(c1)C(SCC(=O)NCCc1ccccc1)CC1(CCCC1)O2
InChIInChI=1S/C24H29NO2S/c1-18-9-10-21-20(15-18)22(16-24(27-21)12-5-6-13-24)28-17-23(26)25-14-11-19-7-3-2-4-8-19/h2-4,7-10,15,22H,5-6,11-14,16-17H2,1H3,(H,25,26)
InChIKeyVTXLZSURMFOLII-UHFFFAOYSA-N
XLogP5.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanyl-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanyl-N-(2-phenylethyl)acetamide (CID 4085972) is 2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanyl-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanyl-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanyl-N-(2-phenylethyl)acetamide is Cc1ccc2c(c1)C(SCC(=O)NCCc1ccccc1)CC1(CCCC1)O2.
What is the InChIKey of 2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanyl-N-(2-phenylethyl)acetamide?
The InChIKey is VTXLZSURMFOLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO2S/c1-18-9-10-21-20(15-18)22(16-24(27-21)12-5-6-13-24)28-17-23(26)25-14-11-19-7-3-2-4-8-19/h2-4,7-10,15,22H,5-6,11-14,16-17H2,1H3,(H,25,26).
What are the key properties of 2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanyl-N-(2-phenylethyl)acetamide?
2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanyl-N-(2-phenylethyl)acetamide has a molecular weight of 395.57 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanyl-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 4085972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).