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

C23H17F3N4O2S2 — CID 59312134

IUPAC1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-4-oxospiro[3H-thiochromene-2,4'-piperidine]-6-carbonitrile
SMILESN#Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3c(N)sc4nc(C(F)(F)F)ccc34)CC1)S2
InChIInChI=1S/C23H17F3N4O2S2/c24-23(25,26)17-4-2-13-18(19(28)33-20(13)29-17)21(32)30-7-5-22(6-8-30)10-15(31)14-9-12(11-27)1-3-16(14)34-22/h1-4,9H,5-8,10,28H2
InChIKeyAGCWQDQSZRREAF-UHFFFAOYSA-N
MW502.54 g/mol
LogP5.12
Rot. Bonds1

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

1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-4-oxospiro[3H-thiochromene-2,4'-piperidine]-6-carbonitrile (PubChem CID 59312134) has the molecular formula C23H17F3N4O2S2 and a molecular weight of 502.54 g/mol. Its IUPAC name is 1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-4-oxospiro[3H-thiochromene-2,4'-piperidine]-6-carbonitrile.

Molecular Properties

Compound Name1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-4-oxospiro[3H-thiochromene-2,4'-piperidine]-6-carbonitrile
PubChem CID59312134
Molecular FormulaC23H17F3N4O2S2
Molecular Weight502.54 g/mol
Exact Mass502.07
IUPAC Name1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-4-oxospiro[3H-thiochromene-2,4'-piperidine]-6-carbonitrile
SMILESN#Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3c(N)sc4nc(C(F)(F)F)ccc34)CC1)S2
InChIInChI=1S/C23H17F3N4O2S2/c24-23(25,26)17-4-2-13-18(19(28)33-20(13)29-17)21(32)30-7-5-22(6-8-30)10-15(31)14-9-12(11-27)1-3-16(14)34-22/h1-4,9H,5-8,10,28H2
InChIKeyAGCWQDQSZRREAF-UHFFFAOYSA-N
XLogP5.12
TPSA100.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-4-oxospiro[3H-thiochromene-2,4'-piperidine]-6-carbonitrile?
The IUPAC name of 1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-4-oxospiro[3H-thiochromene-2,4'-piperidine]-6-carbonitrile (CID 59312134) is 1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-4-oxospiro[3H-thiochromene-2,4'-piperidine]-6-carbonitrile.
What is the SMILES notation for 1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-4-oxospiro[3H-thiochromene-2,4'-piperidine]-6-carbonitrile?
The canonical SMILES for 1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-4-oxospiro[3H-thiochromene-2,4'-piperidine]-6-carbonitrile is N#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]-4-oxospiro[3H-thiochromene-2,4'-piperidine]-6-carbonitrile?
The InChIKey is AGCWQDQSZRREAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O2S2/c24-23(25,26)17-4-2-13-18(19(28)33-20(13)29-17)21(32)30-7-5-22(6-8-30)10-15(31)14-9-12(11-27)1-3-16(14)34-22/h1-4,9H,5-8,10,28H2.
What are the key properties of 1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-4-oxospiro[3H-thiochromene-2,4'-piperidine]-6-carbonitrile?
1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-4-oxospiro[3H-thiochromene-2,4'-piperidine]-6-carbonitrile has a molecular weight of 502.54 g/mol, XLogP of 5.12, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-4-oxospiro[3H-thiochromene-2,4'-piperidine]-6-carbonitrile is sourced from PubChem (CID 59312134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).