3-amino-5-chloro-4,6-dimethyl-N-(oxan-4-yl)thieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C19H20ClF6N3O6S — CID 53382488

IUPAC3-amino-5-chloro-4,6-dimethyl-N-(oxan-4-yl)thieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc2sc(C(=O)NC3CCOCC3)c(N)c2c(C)c1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18ClN3O2S.2C2HF3O2/c1-7-10-12(17)13(22-15(10)18-8(2)11(7)16)14(20)19-9-3-5-21-6-4-9;2*3-2(4,5)1(6)7/h9H,3-6,17H2,1-2H3,(H,19,20);2*(H,6,7)
InChIKeyLFCKLAVYTDYLBL-UHFFFAOYSA-N
MW567.89 g/mol
LogP4.32
Rot. Bonds2

About 3-amino-5-chloro-4,6-dimethyl-N-(oxan-4-yl)thieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

3-amino-5-chloro-4,6-dimethyl-N-(oxan-4-yl)thieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 53382488) has the molecular formula C19H20ClF6N3O6S and a molecular weight of 567.89 g/mol. Its IUPAC name is 3-amino-5-chloro-4,6-dimethyl-N-(oxan-4-yl)thieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-amino-5-chloro-4,6-dimethyl-N-(oxan-4-yl)thieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID53382488
Molecular FormulaC19H20ClF6N3O6S
Molecular Weight567.89 g/mol
Exact Mass567.07
IUPAC Name3-amino-5-chloro-4,6-dimethyl-N-(oxan-4-yl)thieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc2sc(C(=O)NC3CCOCC3)c(N)c2c(C)c1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18ClN3O2S.2C2HF3O2/c1-7-10-12(17)13(22-15(10)18-8(2)11(7)16)14(20)19-9-3-5-21-6-4-9;2*3-2(4,5)1(6)7/h9H,3-6,17H2,1-2H3,(H,19,20);2*(H,6,7)
InChIKeyLFCKLAVYTDYLBL-UHFFFAOYSA-N
XLogP4.32
TPSA151.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.89
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-4,6-dimethyl-N-(oxan-4-yl)thieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-amino-5-chloro-4,6-dimethyl-N-(oxan-4-yl)thieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 53382488) is 3-amino-5-chloro-4,6-dimethyl-N-(oxan-4-yl)thieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-amino-5-chloro-4,6-dimethyl-N-(oxan-4-yl)thieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-amino-5-chloro-4,6-dimethyl-N-(oxan-4-yl)thieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1nc2sc(C(=O)NC3CCOCC3)c(N)c2c(C)c1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-amino-5-chloro-4,6-dimethyl-N-(oxan-4-yl)thieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LFCKLAVYTDYLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2S.2C2HF3O2/c1-7-10-12(17)13(22-15(10)18-8(2)11(7)16)14(20)19-9-3-5-21-6-4-9;2*3-2(4,5)1(6)7/h9H,3-6,17H2,1-2H3,(H,19,20);2*(H,6,7).
What are the key properties of 3-amino-5-chloro-4,6-dimethyl-N-(oxan-4-yl)thieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
3-amino-5-chloro-4,6-dimethyl-N-(oxan-4-yl)thieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 567.89 g/mol, XLogP of 4.32, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-4,6-dimethyl-N-(oxan-4-yl)thieno[2,3-b]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 53382488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).