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

C23H21FN4O3S2 — CID 59312100

IUPAC[3-(6-fluoro-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methylthieno[2,3-b]pyridin-2-yl]urea
SMILESCc1ccc2c(C(=O)N3CCC4(CC3)CC(=O)c3cc(F)ccc3S4)c(NC(N)=O)sc2n1
InChIInChI=1S/C23H21FN4O3S2/c1-12-2-4-14-18(20(27-22(25)31)32-19(14)26-12)21(30)28-8-6-23(7-9-28)11-16(29)15-10-13(24)3-5-17(15)33-23/h2-5,10H,6-9,11H2,1H3,(H3,25,27,31)
InChIKeyJGDPWXGDWOCZJY-UHFFFAOYSA-N
MW484.58 g/mol
LogP4.59
Rot. Bonds2

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

[3-(6-fluoro-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methylthieno[2,3-b]pyridin-2-yl]urea (PubChem CID 59312100) has the molecular formula C23H21FN4O3S2 and a molecular weight of 484.58 g/mol. Its IUPAC name is [3-(6-fluoro-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methylthieno[2,3-b]pyridin-2-yl]urea.

Molecular Properties

Compound Name[3-(6-fluoro-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methylthieno[2,3-b]pyridin-2-yl]urea
PubChem CID59312100
Molecular FormulaC23H21FN4O3S2
Molecular Weight484.58 g/mol
Exact Mass484.10
IUPAC Name[3-(6-fluoro-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methylthieno[2,3-b]pyridin-2-yl]urea
SMILESCc1ccc2c(C(=O)N3CCC4(CC3)CC(=O)c3cc(F)ccc3S4)c(NC(N)=O)sc2n1
InChIInChI=1S/C23H21FN4O3S2/c1-12-2-4-14-18(20(27-22(25)31)32-19(14)26-12)21(30)28-8-6-23(7-9-28)11-16(29)15-10-13(24)3-5-17(15)33-23/h2-5,10H,6-9,11H2,1H3,(H3,25,27,31)
InChIKeyJGDPWXGDWOCZJY-UHFFFAOYSA-N
XLogP4.59
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-(2,6-difluorophenyl)-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 1508263
3-amino-N-benzyl-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 1541121
(3-Amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridin-2-yl)(4-fluorophenyl)methanone
CID 690869
1-{3-amino-2-[(4-fluorophenyl)carbonyl]-4-(trifluoromethyl)-7,8-dihydrothieno[2,3-b][1,6]naphthyridin-6(5H)-yl}ethanone
CID 1510902
3-amino-N-[4-(diethylamino)phenyl]-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 1508260
(3-amino-6-ethyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridin-2-yl)(3,4-dihydroisoquinolin-2(1H)-yl)methanone
CID 1509257
3-amino-6-methyl-N-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 1508223
3-amino-6-benzyl-N-(2-ethylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 16008927
3-amino-6-benzyl-N-(4-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 16008939
3-amino-6-benzyl-N-phenyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 16008955
1-[3-[4-[(5S)-1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]-6-methylthieno[2,3-b]pyridin-2-yl]-3-methylurea
CID 60168080
1-ethyl-3-[6-methyl-3-[4-[(5S)-1-oxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
CID 70689978

Frequently Asked Questions

What is the IUPAC name of [3-(6-fluoro-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methylthieno[2,3-b]pyridin-2-yl]urea?
The IUPAC name of [3-(6-fluoro-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methylthieno[2,3-b]pyridin-2-yl]urea (CID 59312100) is [3-(6-fluoro-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methylthieno[2,3-b]pyridin-2-yl]urea.
What is the SMILES notation for [3-(6-fluoro-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methylthieno[2,3-b]pyridin-2-yl]urea?
The canonical SMILES for [3-(6-fluoro-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methylthieno[2,3-b]pyridin-2-yl]urea is Cc1ccc2c(C(=O)N3CCC4(CC3)CC(=O)c3cc(F)ccc3S4)c(NC(N)=O)sc2n1.
What is the InChIKey of [3-(6-fluoro-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methylthieno[2,3-b]pyridin-2-yl]urea?
The InChIKey is JGDPWXGDWOCZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S2/c1-12-2-4-14-18(20(27-22(25)31)32-19(14)26-12)21(30)28-8-6-23(7-9-28)11-16(29)15-10-13(24)3-5-17(15)33-23/h2-5,10H,6-9,11H2,1H3,(H3,25,27,31).
What are the key properties of [3-(6-fluoro-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methylthieno[2,3-b]pyridin-2-yl]urea?
[3-(6-fluoro-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methylthieno[2,3-b]pyridin-2-yl]urea has a molecular weight of 484.58 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-fluoro-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methylthieno[2,3-b]pyridin-2-yl]urea is sourced from PubChem (CID 59312100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).