[3-(1,1-dihydroxy-6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid

C24H22F3N3O6S2 — CID 68663708

IUPAC[3-(1,1-dihydroxy-6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid
SMILESCc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3c(NC(=O)O)sc4nc(C(F)(F)F)ccc34)CC1)S2(O)O
InChIInChI=1S/C24H22F3N3O6S2/c1-12-2-4-16-14(10-12)15(31)11-23(38(16,35)36)6-8-30(9-7-23)21(32)18-13-3-5-17(24(25,26)27)28-19(13)37-20(18)29-22(33)34/h2-5,10,29,35-36H,6-9,11H2,1H3,(H,33,34)
InChIKeySFZFRUFXNHJWSV-UHFFFAOYSA-N
MW569.58 g/mol
LogP6.08
Rot. Bonds2

About [3-(1,1-dihydroxy-6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid

[3-(1,1-dihydroxy-6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid (PubChem CID 68663708) has the molecular formula C24H22F3N3O6S2 and a molecular weight of 569.58 g/mol. Its IUPAC name is [3-(1,1-dihydroxy-6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid.

Molecular Properties

Compound Name[3-(1,1-dihydroxy-6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid
PubChem CID68663708
Molecular FormulaC24H22F3N3O6S2
Molecular Weight569.58 g/mol
Exact Mass569.09
IUPAC Name[3-(1,1-dihydroxy-6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid
SMILESCc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3c(NC(=O)O)sc4nc(C(F)(F)F)ccc34)CC1)S2(O)O
InChIInChI=1S/C24H22F3N3O6S2/c1-12-2-4-16-14(10-12)15(31)11-23(38(16,35)36)6-8-30(9-7-23)21(32)18-13-3-5-17(24(25,26)27)28-19(13)37-20(18)29-22(33)34/h2-5,10,29,35-36H,6-9,11H2,1H3,(H,33,34)
InChIKeySFZFRUFXNHJWSV-UHFFFAOYSA-N
XLogP6.08
TPSA140.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.58
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(1,1-dihydroxy-6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid?
The IUPAC name of [3-(1,1-dihydroxy-6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid (CID 68663708) is [3-(1,1-dihydroxy-6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid.
What is the SMILES notation for [3-(1,1-dihydroxy-6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid?
The canonical SMILES for [3-(1,1-dihydroxy-6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid is Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3c(NC(=O)O)sc4nc(C(F)(F)F)ccc34)CC1)S2(O)O.
What is the InChIKey of [3-(1,1-dihydroxy-6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid?
The InChIKey is SFZFRUFXNHJWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O6S2/c1-12-2-4-16-14(10-12)15(31)11-23(38(16,35)36)6-8-30(9-7-23)21(32)18-13-3-5-17(24(25,26)27)28-19(13)37-20(18)29-22(33)34/h2-5,10,29,35-36H,6-9,11H2,1H3,(H,33,34).
What are the key properties of [3-(1,1-dihydroxy-6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid?
[3-(1,1-dihydroxy-6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid has a molecular weight of 569.58 g/mol, XLogP of 6.08, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1-dihydroxy-6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid is sourced from PubChem (CID 68663708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).