1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one

C23H20F3N3O2S2 — CID 59312136

IUPAC1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one
SMILESCc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3c(N)sc4nc(C(F)(F)F)ccc34)CC1)S2
InChIInChI=1S/C23H20F3N3O2S2/c1-12-2-4-16-14(10-12)15(30)11-22(33-16)6-8-29(9-7-22)21(31)18-13-3-5-17(23(24,25)26)28-20(13)32-19(18)27/h2-5,10H,6-9,11,27H2,1H3
InChIKeyJGXGTCSKOBFKCG-UHFFFAOYSA-N
MW491.56 g/mol
LogP5.56
Rot. Bonds1

About 1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one

1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one (PubChem CID 59312136) has the molecular formula C23H20F3N3O2S2 and a molecular weight of 491.56 g/mol. Its IUPAC name is 1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one
PubChem CID59312136
Molecular FormulaC23H20F3N3O2S2
Molecular Weight491.56 g/mol
Exact Mass491.09
IUPAC Name1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one
SMILESCc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3c(N)sc4nc(C(F)(F)F)ccc34)CC1)S2
InChIInChI=1S/C23H20F3N3O2S2/c1-12-2-4-16-14(10-12)15(30)11-22(33-16)6-8-29(9-7-22)21(31)18-13-3-5-17(23(24,25)26)28-20(13)32-19(18)27/h2-5,10H,6-9,11,27H2,1H3
InChIKeyJGXGTCSKOBFKCG-UHFFFAOYSA-N
XLogP5.56
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.56
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one (CID 59312136) is 1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one is Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3c(N)sc4nc(C(F)(F)F)ccc34)CC1)S2.
What is the InChIKey of 1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one?
The InChIKey is JGXGTCSKOBFKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2S2/c1-12-2-4-16-14(10-12)15(30)11-22(33-16)6-8-29(9-7-22)21(31)18-13-3-5-17(23(24,25)26)28-20(13)32-19(18)27/h2-5,10H,6-9,11,27H2,1H3.
What are the key properties of 1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one?
1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one has a molecular weight of 491.56 g/mol, XLogP of 5.56, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-6-methylspiro[3H-thiochromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 59312136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).