2-(3,3-dimethyl-4H-isoquinolin-1-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine

C23H18F3N3S2 — CID 1045623

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine
SMILESCC1(C)Cc2ccccc2C(c2sc3nc(-c4cccs4)cc(C(F)(F)F)c3c2N)=N1
InChIInChI=1S/C23H18F3N3S2/c1-22(2)11-12-6-3-4-7-13(12)19(29-22)20-18(27)17-14(23(24,25)26)10-15(28-21(17)31-20)16-8-5-9-30-16/h3-10H,11,27H2,1-2H3
InChIKeyCCUGZUGCOUUIAV-UHFFFAOYSA-N
MW457.55 g/mol
LogP6.80
Rot. Bonds2

About 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine (PubChem CID 1045623) has the molecular formula C23H18F3N3S2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine
PubChem CID1045623
Molecular FormulaC23H18F3N3S2
Molecular Weight457.55 g/mol
Exact Mass457.09
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine
SMILESCC1(C)Cc2ccccc2C(c2sc3nc(-c4cccs4)cc(C(F)(F)F)c3c2N)=N1
InChIInChI=1S/C23H18F3N3S2/c1-22(2)11-12-6-3-4-7-13(12)19(29-22)20-18(27)17-14(23(24,25)26)10-15(28-21(17)31-20)16-8-5-9-30-16/h3-10H,11,27H2,1-2H3
InChIKeyCCUGZUGCOUUIAV-UHFFFAOYSA-N
XLogP6.80
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 3337839
CID 3337839
CID 826449
CID 826449
CID 72188205
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CID 3337991
CID 3337991
CID 690882
CID 690882
CID 654955
CID 654955
CID 1316236
CID 1316236
CID 3337838
CID 3337838
CID 72188203
CID 72188203
CID 72188204
CID 72188204
CID 92272562
CID 92272562
CID 92272564
CID 92272564

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine (CID 1045623) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine is CC1(C)Cc2ccccc2C(c2sc3nc(-c4cccs4)cc(C(F)(F)F)c3c2N)=N1.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is CCUGZUGCOUUIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3S2/c1-22(2)11-12-6-3-4-7-13(12)19(29-22)20-18(27)17-14(23(24,25)26)10-15(28-21(17)31-20)16-8-5-9-30-16/h3-10H,11,27H2,1-2H3.
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 457.55 g/mol, XLogP of 6.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 1045623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).