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

C24H21F3N4O3S2 — CID 59311851

IUPAC[3-(6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea
SMILESCc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3c(NC(N)=O)sc4nc(C(F)(F)F)ccc34)CC1)S2
InChIInChI=1S/C24H21F3N4O3S2/c1-12-2-4-16-14(10-12)15(32)11-23(36-16)6-8-31(9-7-23)21(33)18-13-3-5-17(24(25,26)27)29-19(13)35-20(18)30-22(28)34/h2-5,10H,6-9,11H2,1H3,(H3,28,30,34)
InChIKeyOIVZGCKCBLJYQG-UHFFFAOYSA-N
MW534.59 g/mol
LogP5.47
Rot. Bonds2

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

[3-(6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea (PubChem CID 59311851) has the molecular formula C24H21F3N4O3S2 and a molecular weight of 534.59 g/mol. Its IUPAC name is [3-(6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea.

Molecular Properties

Compound Name[3-(6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea
PubChem CID59311851
Molecular FormulaC24H21F3N4O3S2
Molecular Weight534.59 g/mol
Exact Mass534.10
IUPAC Name[3-(6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea
SMILESCc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3c(NC(N)=O)sc4nc(C(F)(F)F)ccc34)CC1)S2
InChIInChI=1S/C24H21F3N4O3S2/c1-12-2-4-16-14(10-12)15(32)11-23(36-16)6-8-31(9-7-23)21(33)18-13-3-5-17(24(25,26)27)29-19(13)35-20(18)30-22(28)34/h2-5,10H,6-9,11H2,1H3,(H3,28,30,34)
InChIKeyOIVZGCKCBLJYQG-UHFFFAOYSA-N
XLogP5.47
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.59
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea?
The IUPAC name of [3-(6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea (CID 59311851) is [3-(6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea.
What is the SMILES notation for [3-(6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea?
The canonical SMILES for [3-(6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea is Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3c(NC(N)=O)sc4nc(C(F)(F)F)ccc34)CC1)S2.
What is the InChIKey of [3-(6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea?
The InChIKey is OIVZGCKCBLJYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3S2/c1-12-2-4-16-14(10-12)15(32)11-23(36-16)6-8-31(9-7-23)21(33)18-13-3-5-17(24(25,26)27)29-19(13)35-20(18)30-22(28)34/h2-5,10H,6-9,11H2,1H3,(H3,28,30,34).
What are the key properties of [3-(6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea?
[3-(6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea has a molecular weight of 534.59 g/mol, XLogP of 5.47, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-methyl-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]urea is sourced from PubChem (CID 59311851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).