2-[2-ethoxyethyl(methyl)amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile

C18H19F3N2OS — CID 70948420

IUPAC2-[2-ethoxyethyl(methyl)amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile
SMILESCCOCCN(C)c1sc(C)c(-c2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C18H19F3N2OS/c1-4-24-9-8-23(3)17-15(11-22)16(12(2)25-17)13-6-5-7-14(10-13)18(19,20)21/h5-7,10H,4,8-9H2,1-3H3
InChIKeyMQUWRVKMFAIKHW-UHFFFAOYSA-N
MW368.42 g/mol
LogP5.09
Rot. Bonds6

About 2-[2-ethoxyethyl(methyl)amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile

2-[2-ethoxyethyl(methyl)amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile (PubChem CID 70948420) has the molecular formula C18H19F3N2OS and a molecular weight of 368.42 g/mol. Its IUPAC name is 2-[2-ethoxyethyl(methyl)amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[2-ethoxyethyl(methyl)amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile
PubChem CID70948420
Molecular FormulaC18H19F3N2OS
Molecular Weight368.42 g/mol
Exact Mass368.12
IUPAC Name2-[2-ethoxyethyl(methyl)amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile
SMILESCCOCCN(C)c1sc(C)c(-c2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C18H19F3N2OS/c1-4-24-9-8-23(3)17-15(11-22)16(12(2)25-17)13-6-5-7-14(10-13)18(19,20)21/h5-7,10H,4,8-9H2,1-3H3
InChIKeyMQUWRVKMFAIKHW-UHFFFAOYSA-N
XLogP5.09
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.42
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-Morpholin-4-yl-2-thienyl)benzenecarbonitrile
CID 13440714
N-[(2,6-difluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine
CID 20692008
4-[1-(6-Fluoronaphthalen-2-yl)ethyl]-5-methyl-2-morpholin-4-ylthiophene-3-carbonitrile
CID 68103478
5-Formyl-2-morpholin-4-yl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile
CID 89127249
3-[(4-Fluorophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide
CID 153820580
2-Morpholin-4-yl-4-phenylthiophene-3-carbonitrile
CID 13782682
5-Methyl-2-morpholin-4-yl-4-(1-naphthalen-2-ylethyl)thiophene-3-carbonitrile
CID 68103496
4-[(4-Cyanophenyl)methyl]-5-methyl-2-morpholin-4-ylthiophene-3-carbonitrile
CID 68103522
4-[Dimethylamino-(4-methylphenyl)methyl]-5-methyl-2-morpholin-4-ylthiophene-3-carbonitrile
CID 68103525
2-(Dibutylamino)-4-phenylthiophene-3-carbonitrile
CID 70183714
5-Methyl-4-(4-methylphenyl)-2-morpholin-4-ylthiophene-3-carbonitrile
CID 70948406
2-[[4-Cyano-5-(dibutylamino)-3-phenylthiophen-2-yl]methylidene]propanedinitrile
CID 88895490

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxyethyl(methyl)amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile?
The IUPAC name of 2-[2-ethoxyethyl(methyl)amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile (CID 70948420) is 2-[2-ethoxyethyl(methyl)amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile.
What is the SMILES notation for 2-[2-ethoxyethyl(methyl)amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile?
The canonical SMILES for 2-[2-ethoxyethyl(methyl)amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile is CCOCCN(C)c1sc(C)c(-c2cccc(C(F)(F)F)c2)c1C#N.
What is the InChIKey of 2-[2-ethoxyethyl(methyl)amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile?
The InChIKey is MQUWRVKMFAIKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2OS/c1-4-24-9-8-23(3)17-15(11-22)16(12(2)25-17)13-6-5-7-14(10-13)18(19,20)21/h5-7,10H,4,8-9H2,1-3H3.
What are the key properties of 2-[2-ethoxyethyl(methyl)amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile?
2-[2-ethoxyethyl(methyl)amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile has a molecular weight of 368.42 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxyethyl(methyl)amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile is sourced from PubChem (CID 70948420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).