3-amino-6-(1,3-benzodioxol-5-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C25H17F3N4O3S2 — CID 5089428

IUPAC3-amino-6-(1,3-benzodioxol-5-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESN#Cc1c(NC(=O)c2sc3nc(-c4ccc5c(c4)OCO5)cc(C(F)(F)F)c3c2N)sc2c1CCCC2
InChIInChI=1S/C25H17F3N4O3S2/c26-25(27,28)14-8-15(11-5-6-16-17(7-11)35-10-34-16)31-24-19(14)20(30)21(37-24)22(33)32-23-13(9-29)12-3-1-2-4-18(12)36-23/h5-8H,1-4,10,30H2,(H,32,33)
InChIKeyVCWQCBBDJVSAFT-UHFFFAOYSA-N
MW542.56 g/mol
LogP6.36
Rot. Bonds3

About 3-amino-6-(1,3-benzodioxol-5-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-(1,3-benzodioxol-5-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 5089428) has the molecular formula C25H17F3N4O3S2 and a molecular weight of 542.56 g/mol. Its IUPAC name is 3-amino-6-(1,3-benzodioxol-5-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(1,3-benzodioxol-5-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID5089428
Molecular FormulaC25H17F3N4O3S2
Molecular Weight542.56 g/mol
Exact Mass542.07
IUPAC Name3-amino-6-(1,3-benzodioxol-5-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESN#Cc1c(NC(=O)c2sc3nc(-c4ccc5c(c4)OCO5)cc(C(F)(F)F)c3c2N)sc2c1CCCC2
InChIInChI=1S/C25H17F3N4O3S2/c26-25(27,28)14-8-15(11-5-6-16-17(7-11)35-10-34-16)31-24-19(14)20(30)21(37-24)22(33)32-23-13(9-29)12-3-1-2-4-18(12)36-23/h5-8H,1-4,10,30H2,(H,32,33)
InChIKeyVCWQCBBDJVSAFT-UHFFFAOYSA-N
XLogP6.36
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-amino-6-(1,3-benzodioxol-5-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(1,3-benzodioxol-5-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-(1,3-benzodioxol-5-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 5089428) is 3-amino-6-(1,3-benzodioxol-5-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(1,3-benzodioxol-5-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-(1,3-benzodioxol-5-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is N#Cc1c(NC(=O)c2sc3nc(-c4ccc5c(c4)OCO5)cc(C(F)(F)F)c3c2N)sc2c1CCCC2.
What is the InChIKey of 3-amino-6-(1,3-benzodioxol-5-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is VCWQCBBDJVSAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O3S2/c26-25(27,28)14-8-15(11-5-6-16-17(7-11)35-10-34-16)31-24-19(14)20(30)21(37-24)22(33)32-23-13(9-29)12-3-1-2-4-18(12)36-23/h5-8H,1-4,10,30H2,(H,32,33).
What are the key properties of 3-amino-6-(1,3-benzodioxol-5-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-(1,3-benzodioxol-5-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 542.56 g/mol, XLogP of 6.36, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(1,3-benzodioxol-5-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 5089428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).