3-ethyl-5-(trifluoromethyl)aniline;2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine

C21H23F3N4S — CID 155686410

IUPAC3-ethyl-5-(trifluoromethyl)aniline;2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine
SMILESCCc1cc(N)cc(C(F)(F)F)c1.Nc1nccc2sc(C3=CCNCC3)cc12
InChIInChI=1S/C12H13N3S.C9H10F3N/c13-12-9-7-11(8-1-4-14-5-2-8)16-10(9)3-6-15-12;1-2-6-3-7(9(10,11)12)5-8(13)4-6/h1,3,6-7,14H,2,4-5H2,(H2,13,15);3-5H,2,13H2,1H3
InChIKeyDWOPQGAJNNIYLA-UHFFFAOYSA-N
MW420.50 g/mol
LogP5.11
Rot. Bonds2

About 3-ethyl-5-(trifluoromethyl)aniline;2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine

3-ethyl-5-(trifluoromethyl)aniline;2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine (PubChem CID 155686410) has the molecular formula C21H23F3N4S and a molecular weight of 420.50 g/mol. Its IUPAC name is 3-ethyl-5-(trifluoromethyl)aniline;2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine.

Molecular Properties

Compound Name3-ethyl-5-(trifluoromethyl)aniline;2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine
PubChem CID155686410
Molecular FormulaC21H23F3N4S
Molecular Weight420.50 g/mol
Exact Mass420.16
IUPAC Name3-ethyl-5-(trifluoromethyl)aniline;2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine
SMILESCCc1cc(N)cc(C(F)(F)F)c1.Nc1nccc2sc(C3=CCNCC3)cc12
InChIInChI=1S/C12H13N3S.C9H10F3N/c13-12-9-7-11(8-1-4-14-5-2-8)16-10(9)3-6-15-12;1-2-6-3-7(9(10,11)12)5-8(13)4-6/h1,3,6-7,14H,2,4-5H2,(H2,13,15);3-5H,2,13H2,1H3
InChIKeyDWOPQGAJNNIYLA-UHFFFAOYSA-N
XLogP5.11
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.50
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Aminophenyl)thieno(3,2-c)pyridin-4-amine
CID 18450753
1-[4-[4-amino-7-(1H-pyrrol-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 70693989
N4-[3-(dimethylamino)propyl]-N2-methyl-6-[6-(trifluoromethyl)-3-pyridyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 76328816
1-(4-(4-Amino-7-(pyridin-3-yl)thieno[3,2-c]pyridin-3-yl)phenyl)-3-m-tolylurea
CID 11259499
1-(4-(4-Amino-7-(pyridin-4-yl)thieno[3,2-c]pyridin-3-yl)phenyl)-3-m-tolylurea
CID 11590515
1-[4-[4-Amino-7-[3-(methylamino)prop-1-ynyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 11775063
1-(3-(4-Aminothieno[3,2-c]pyridin-3-yl)phenyl)-3-m-tolylurea
CID 18450928
1-(4-(4-Amino-2-methylthieno[3,2-c]pyridin-3-yl)phenyl)-3-m-tolylurea
CID 18450940
1-[4-[4-Amino-7-(3-amino-3-methylbut-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451141
1-[4-[4-Amino-7-[3-(dimethylamino)prop-1-ynyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451176
1-[4-(4-Amino-7-thiophen-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea
CID 18451228
1-(4-(4-Amino-7-phenylthieno[3,2-c]pyridin-3-yl)phenyl)-3-m-tolylurea
CID 18451306

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(trifluoromethyl)aniline;2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine?
The IUPAC name of 3-ethyl-5-(trifluoromethyl)aniline;2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine (CID 155686410) is 3-ethyl-5-(trifluoromethyl)aniline;2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine.
What is the SMILES notation for 3-ethyl-5-(trifluoromethyl)aniline;2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine?
The canonical SMILES for 3-ethyl-5-(trifluoromethyl)aniline;2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine is CCc1cc(N)cc(C(F)(F)F)c1.Nc1nccc2sc(C3=CCNCC3)cc12.
What is the InChIKey of 3-ethyl-5-(trifluoromethyl)aniline;2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine?
The InChIKey is DWOPQGAJNNIYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S.C9H10F3N/c13-12-9-7-11(8-1-4-14-5-2-8)16-10(9)3-6-15-12;1-2-6-3-7(9(10,11)12)5-8(13)4-6/h1,3,6-7,14H,2,4-5H2,(H2,13,15);3-5H,2,13H2,1H3.
What are the key properties of 3-ethyl-5-(trifluoromethyl)aniline;2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine?
3-ethyl-5-(trifluoromethyl)aniline;2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine has a molecular weight of 420.50 g/mol, XLogP of 5.11, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(trifluoromethyl)aniline;2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine is sourced from PubChem (CID 155686410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).