4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-methylsulfanylaniline

C21H28N2OS2 — CID 169139359

IUPAC4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-methylsulfanylaniline
SMILESCCc1cc2c(s1)CCOC21CCN(Cc2ccc(NSC)cc2)CC1
InChIInChI=1S/C21H28N2OS2/c1-3-18-14-19-20(26-18)8-13-24-21(19)9-11-23(12-10-21)15-16-4-6-17(7-5-16)22-25-2/h4-7,14,22H,3,8-13,15H2,1-2H3
InChIKeyOWQYJYAXJCRGRR-UHFFFAOYSA-N
MW388.60 g/mol
LogP5.06
Rot. Bonds5

About 4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-methylsulfanylaniline

4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-methylsulfanylaniline (PubChem CID 169139359) has the molecular formula C21H28N2OS2 and a molecular weight of 388.60 g/mol. Its IUPAC name is 4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-methylsulfanylaniline.

Molecular Properties

Compound Name4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-methylsulfanylaniline
PubChem CID169139359
Molecular FormulaC21H28N2OS2
Molecular Weight388.60 g/mol
Exact Mass388.16
IUPAC Name4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-methylsulfanylaniline
SMILESCCc1cc2c(s1)CCOC21CCN(Cc2ccc(NSC)cc2)CC1
InChIInChI=1S/C21H28N2OS2/c1-3-18-14-19-20(26-18)8-13-24-21(19)9-11-23(12-10-21)15-16-4-6-17(7-5-16)22-25-2/h4-7,14,22H,3,8-13,15H2,1-2H3
InChIKeyOWQYJYAXJCRGRR-UHFFFAOYSA-N
XLogP5.06
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.60
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-methylsulfanylaniline?
The IUPAC name of 4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-methylsulfanylaniline (CID 169139359) is 4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-methylsulfanylaniline.
What is the SMILES notation for 4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-methylsulfanylaniline?
The canonical SMILES for 4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-methylsulfanylaniline is CCc1cc2c(s1)CCOC21CCN(Cc2ccc(NSC)cc2)CC1.
What is the InChIKey of 4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-methylsulfanylaniline?
The InChIKey is OWQYJYAXJCRGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2OS2/c1-3-18-14-19-20(26-18)8-13-24-21(19)9-11-23(12-10-21)15-16-4-6-17(7-5-16)22-25-2/h4-7,14,22H,3,8-13,15H2,1-2H3.
What are the key properties of 4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-methylsulfanylaniline?
4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-methylsulfanylaniline has a molecular weight of 388.60 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-methylsulfanylaniline is sourced from PubChem (CID 169139359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).