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

C18H17F3N4OS2 — CID 171985495

IUPAC[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2sc3nc(-c4cccs4)cc(C(F)(F)F)c3c2N)CC1
InChIInChI=1S/C18H17F3N4OS2/c1-24-4-6-25(7-5-24)17(26)15-14(22)13-10(18(19,20)21)9-11(23-16(13)28-15)12-3-2-8-27-12/h2-3,8-9H,4-7,22H2,1H3
InChIKeyWWXHWRPVSGPBRN-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.01
Rot. Bonds2

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

[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 171985495) has the molecular formula C18H17F3N4OS2 and a molecular weight of 426.49 g/mol. Its IUPAC name is [3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID171985495
Molecular FormulaC18H17F3N4OS2
Molecular Weight426.49 g/mol
Exact Mass426.08
IUPAC Name[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2sc3nc(-c4cccs4)cc(C(F)(F)F)c3c2N)CC1
InChIInChI=1S/C18H17F3N4OS2/c1-24-4-6-25(7-5-24)17(26)15-14(22)13-10(18(19,20)21)9-11(23-16(13)28-15)12-3-2-8-27-12/h2-3,8-9H,4-7,22H2,1H3
InChIKeyWWXHWRPVSGPBRN-UHFFFAOYSA-N
XLogP4.01
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 171985495) is [3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2sc3nc(-c4cccs4)cc(C(F)(F)F)c3c2N)CC1.
What is the InChIKey of [3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is WWXHWRPVSGPBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4OS2/c1-24-4-6-25(7-5-24)17(26)15-14(22)13-10(18(19,20)21)9-11(23-16(13)28-15)12-3-2-8-27-12/h2-3,8-9H,4-7,22H2,1H3.
What are the key properties of [3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone?
[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 426.49 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 171985495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).