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

C24H34N2OS2 — CID 169138745

IUPAC4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-methylpropylsulfanyl)aniline
SMILESCCc1cc2c(s1)CCOC21CCN(Cc2ccc(NSCC(C)C)cc2)CC1
InChIInChI=1S/C24H34N2OS2/c1-4-21-15-22-23(29-21)9-14-27-24(22)10-12-26(13-11-24)16-19-5-7-20(8-6-19)25-28-17-18(2)3/h5-8,15,18,25H,4,9-14,16-17H2,1-3H3
InChIKeyMYTIVPSAKVTGPV-UHFFFAOYSA-N
MW430.68 g/mol
LogP6.09
Rot. Bonds7

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

4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-methylpropylsulfanyl)aniline (PubChem CID 169138745) has the molecular formula C24H34N2OS2 and a molecular weight of 430.68 g/mol. Its IUPAC name is 4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-methylpropylsulfanyl)aniline.

Molecular Properties

Compound Name4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-methylpropylsulfanyl)aniline
PubChem CID169138745
Molecular FormulaC24H34N2OS2
Molecular Weight430.68 g/mol
Exact Mass430.21
IUPAC Name4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-methylpropylsulfanyl)aniline
SMILESCCc1cc2c(s1)CCOC21CCN(Cc2ccc(NSCC(C)C)cc2)CC1
InChIInChI=1S/C24H34N2OS2/c1-4-21-15-22-23(29-21)9-14-27-24(22)10-12-26(13-11-24)16-19-5-7-20(8-6-19)25-28-17-18(2)3/h5-8,15,18,25H,4,9-14,16-17H2,1-3H3
InChIKeyMYTIVPSAKVTGPV-UHFFFAOYSA-N
XLogP6.09
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.68
LogP ≤ 56.09
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-(2-methylpropylsulfanyl)aniline?
The IUPAC name of 4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-methylpropylsulfanyl)aniline (CID 169138745) is 4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-methylpropylsulfanyl)aniline.
What is the SMILES notation for 4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-methylpropylsulfanyl)aniline?
The canonical SMILES for 4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-methylpropylsulfanyl)aniline is CCc1cc2c(s1)CCOC21CCN(Cc2ccc(NSCC(C)C)cc2)CC1.
What is the InChIKey of 4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-methylpropylsulfanyl)aniline?
The InChIKey is MYTIVPSAKVTGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2OS2/c1-4-21-15-22-23(29-21)9-14-27-24(22)10-12-26(13-11-24)16-19-5-7-20(8-6-19)25-28-17-18(2)3/h5-8,15,18,25H,4,9-14,16-17H2,1-3H3.
What are the key properties of 4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-methylpropylsulfanyl)aniline?
4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-methylpropylsulfanyl)aniline has a molecular weight of 430.68 g/mol, XLogP of 6.09, 7 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-(2-methylpropylsulfanyl)aniline is sourced from PubChem (CID 169138745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).