3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole

C20H22N2S2 — CID 19848959

IUPAC3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole
SMILESC1=C(c2cccs2)CC(CCSCc2c[nH]c3ccccc23)NC1
InChIInChI=1S/C20H22N2S2/c1-2-5-19-18(4-1)16(13-22-19)14-23-11-8-17-12-15(7-9-21-17)20-6-3-10-24-20/h1-7,10,13,17,21-22H,8-9,11-12,14H2
InChIKeyVGTDRAKEIYWCNK-UHFFFAOYSA-N
MW354.54 g/mol
LogP5.30
Rot. Bonds6

About 3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole

3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole (PubChem CID 19848959) has the molecular formula C20H22N2S2 and a molecular weight of 354.54 g/mol. Its IUPAC name is 3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole
PubChem CID19848959
Molecular FormulaC20H22N2S2
Molecular Weight354.54 g/mol
Exact Mass354.12
IUPAC Name3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole
SMILESC1=C(c2cccs2)CC(CCSCc2c[nH]c3ccccc23)NC1
InChIInChI=1S/C20H22N2S2/c1-2-5-19-18(4-1)16(13-22-19)14-23-11-8-17-12-15(7-9-21-17)20-6-3-10-24-20/h1-7,10,13,17,21-22H,8-9,11-12,14H2
InChIKeyVGTDRAKEIYWCNK-UHFFFAOYSA-N
XLogP5.30
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.54
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-ol
CID 19848882
5,6-dichloro-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole
CID 19848911
[3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl]methanol
CID 19786779
7-bromo-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole
CID 19848943
[3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-7-yl] hydrogen carbonate
CID 70412998
5-chloro-3-[2-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole
CID 57090022
[7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate
CID 70412354
methyl 7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole-4-carboxylate
CID 19786774
N-(1-adamantyl)-3-(1H-indol-3-ylmethylsulfanyl)propanamide
CID 51362129
2-(1H-indol-3-yl)-N-(2-thiophen-2-ylphenyl)acetamide
CID 17398563
3-[4-(4-thiophen-2-ylpyridin-1-ium-1-yl)butyl]-1H-indole bromide
CID 19848937
7-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-5H-[1,3]dioxolo[4,5-f]indole
CID 54353975

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole?
The IUPAC name of 3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole (CID 19848959) is 3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole.
What is the SMILES notation for 3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole?
The canonical SMILES for 3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole is C1=C(c2cccs2)CC(CCSCc2c[nH]c3ccccc23)NC1.
What is the InChIKey of 3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole?
The InChIKey is VGTDRAKEIYWCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2S2/c1-2-5-19-18(4-1)16(13-22-19)14-23-11-8-17-12-15(7-9-21-17)20-6-3-10-24-20/h1-7,10,13,17,21-22H,8-9,11-12,14H2.
What are the key properties of 3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole?
3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole has a molecular weight of 354.54 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole is sourced from PubChem (CID 19848959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).