4-[5-[5-(difluoromethyl)thiophen-3-yl]-1H-indol-3-yl]thiane 1,1-dioxide

C18H17F2NO2S2 — CID 141221084

IUPAC4-[5-[5-(difluoromethyl)thiophen-3-yl]-1H-indol-3-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(c2c[nH]c3ccc(-c4csc(C(F)F)c4)cc23)CC1
InChIInChI=1S/C18H17F2NO2S2/c19-18(20)17-8-13(10-24-17)12-1-2-16-14(7-12)15(9-21-16)11-3-5-25(22,23)6-4-11/h1-2,7-11,18,21H,3-6H2
InChIKeyQKOBYDPUBSXZGC-UHFFFAOYSA-N
MW381.47 g/mol
LogP5.13
Rot. Bonds3

About 4-[5-[5-(difluoromethyl)thiophen-3-yl]-1H-indol-3-yl]thiane 1,1-dioxide

4-[5-[5-(difluoromethyl)thiophen-3-yl]-1H-indol-3-yl]thiane 1,1-dioxide (PubChem CID 141221084) has the molecular formula C18H17F2NO2S2 and a molecular weight of 381.47 g/mol. Its IUPAC name is 4-[5-[5-(difluoromethyl)thiophen-3-yl]-1H-indol-3-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[5-[5-(difluoromethyl)thiophen-3-yl]-1H-indol-3-yl]thiane 1,1-dioxide
PubChem CID141221084
Molecular FormulaC18H17F2NO2S2
Molecular Weight381.47 g/mol
Exact Mass381.07
IUPAC Name4-[5-[5-(difluoromethyl)thiophen-3-yl]-1H-indol-3-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(c2c[nH]c3ccc(-c4csc(C(F)F)c4)cc23)CC1
InChIInChI=1S/C18H17F2NO2S2/c19-18(20)17-8-13(10-24-17)12-1-2-16-14(7-12)15(9-21-16)11-3-5-25(22,23)6-4-11/h1-2,7-11,18,21H,3-6H2
InChIKeyQKOBYDPUBSXZGC-UHFFFAOYSA-N
XLogP5.13
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.47
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Eletriptan
CID 77993
Naratriptan
CID 4440
Naratriptan Hydrochloride
CID 60875
Eletriptan Hydrobromide
CID 656631
Propyl-(6,7,8,9-tetrahydro-3H-benzo[e]indol-8-yl)-(2-thiophen-2-yl-ethyl)-amine
CID 10382523
3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329361
2-(5-Thiophen-2-yl-1H-indol-3-yl)-ethylamine
CID 10198700
6-fluoro-3-[(3R,4R)-4-fluoropiperidin-3-yl]-2-thiophen-3-yl-1H-indole
CID 10495787
Dimethyl-[2-(5-thiophen-2-yl-1H-indol-3-yl)-ethyl]-amine
CID 11402988
Dimethyl-[2-(5-thiophen-3-yl-1H-indol-3-yl)-ethyl]-amine
CID 44214329
5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 156850
4-[2-[2,2-bis(1H-indol-3-yl)ethyl]phenyl]-1,4-thiazinane 1,1-dioxide
CID 235012

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-(difluoromethyl)thiophen-3-yl]-1H-indol-3-yl]thiane 1,1-dioxide?
The IUPAC name of 4-[5-[5-(difluoromethyl)thiophen-3-yl]-1H-indol-3-yl]thiane 1,1-dioxide (CID 141221084) is 4-[5-[5-(difluoromethyl)thiophen-3-yl]-1H-indol-3-yl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[5-[5-(difluoromethyl)thiophen-3-yl]-1H-indol-3-yl]thiane 1,1-dioxide?
The canonical SMILES for 4-[5-[5-(difluoromethyl)thiophen-3-yl]-1H-indol-3-yl]thiane 1,1-dioxide is O=S1(=O)CCC(c2c[nH]c3ccc(-c4csc(C(F)F)c4)cc23)CC1.
What is the InChIKey of 4-[5-[5-(difluoromethyl)thiophen-3-yl]-1H-indol-3-yl]thiane 1,1-dioxide?
The InChIKey is QKOBYDPUBSXZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO2S2/c19-18(20)17-8-13(10-24-17)12-1-2-16-14(7-12)15(9-21-16)11-3-5-25(22,23)6-4-11/h1-2,7-11,18,21H,3-6H2.
What are the key properties of 4-[5-[5-(difluoromethyl)thiophen-3-yl]-1H-indol-3-yl]thiane 1,1-dioxide?
4-[5-[5-(difluoromethyl)thiophen-3-yl]-1H-indol-3-yl]thiane 1,1-dioxide has a molecular weight of 381.47 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-(difluoromethyl)thiophen-3-yl]-1H-indol-3-yl]thiane 1,1-dioxide is sourced from PubChem (CID 141221084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).