[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone

C18H16F3N3OS2 — CID 1157656

IUPAC[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone
SMILESNc1c(C(=O)N2CCCCC2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIInChI=1S/C18H16F3N3OS2/c19-18(20,21)10-9-11(12-5-4-8-26-12)23-16-13(10)14(22)15(27-16)17(25)24-6-2-1-3-7-24/h4-5,8-9H,1-3,6-7,22H2
InChIKeyWGIWQMCAVFALTP-UHFFFAOYSA-N
MW411.47 g/mol
LogP5.25
Rot. Bonds2

About [3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone

[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone (PubChem CID 1157656) has the molecular formula C18H16F3N3OS2 and a molecular weight of 411.47 g/mol. Its IUPAC name is [3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone
PubChem CID1157656
Molecular FormulaC18H16F3N3OS2
Molecular Weight411.47 g/mol
Exact Mass411.07
IUPAC Name[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone
SMILESNc1c(C(=O)N2CCCCC2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIInChI=1S/C18H16F3N3OS2/c19-18(20,21)10-9-11(12-5-4-8-26-12)23-16-13(10)14(22)15(27-16)17(25)24-6-2-1-3-7-24/h4-5,8-9H,1-3,6-7,22H2
InChIKeyWGIWQMCAVFALTP-UHFFFAOYSA-N
XLogP5.25
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.47
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone (CID 1157656) is [3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone is Nc1c(C(=O)N2CCCCC2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12.
What is the InChIKey of [3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is WGIWQMCAVFALTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3OS2/c19-18(20,21)10-9-11(12-5-4-8-26-12)23-16-13(10)14(22)15(27-16)17(25)24-6-2-1-3-7-24/h4-5,8-9H,1-3,6-7,22H2.
What are the key properties of [3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone?
[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 411.47 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 1157656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).