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

C25H25FN4O3S2 — CID 59312139

IUPAC1-ethyl-3-[3-(6-fluoro-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methylthieno[2,3-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC2(CC1)CC(=O)c1cc(F)ccc1S2
InChIInChI=1S/C25H25FN4O3S2/c1-3-27-24(33)29-22-20(16-6-4-14(2)28-21(16)34-22)23(32)30-10-8-25(9-11-30)13-18(31)17-12-15(26)5-7-19(17)35-25/h4-7,12H,3,8-11,13H2,1-2H3,(H2,27,29,33)
InChIKeyLONZUUWMCSXPKA-UHFFFAOYSA-N
MW512.63 g/mol
LogP5.24
Rot. Bonds3

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

1-ethyl-3-[3-(6-fluoro-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methylthieno[2,3-b]pyridin-2-yl]urea (PubChem CID 59312139) has the molecular formula C25H25FN4O3S2 and a molecular weight of 512.63 g/mol. Its IUPAC name is 1-ethyl-3-[3-(6-fluoro-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methylthieno[2,3-b]pyridin-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-(6-fluoro-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methylthieno[2,3-b]pyridin-2-yl]urea
PubChem CID59312139
Molecular FormulaC25H25FN4O3S2
Molecular Weight512.63 g/mol
Exact Mass512.14
IUPAC Name1-ethyl-3-[3-(6-fluoro-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methylthieno[2,3-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC2(CC1)CC(=O)c1cc(F)ccc1S2
InChIInChI=1S/C25H25FN4O3S2/c1-3-27-24(33)29-22-20(16-6-4-14(2)28-21(16)34-22)23(32)30-10-8-25(9-11-30)13-18(31)17-12-15(26)5-7-19(17)35-25/h4-7,12H,3,8-11,13H2,1-2H3,(H2,27,29,33)
InChIKeyLONZUUWMCSXPKA-UHFFFAOYSA-N
XLogP5.24
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 55.24
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
1-{3-amino-2-[(4-fluorophenyl)carbonyl]-4-(trifluoromethyl)-7,8-dihydrothieno[2,3-b][1,6]naphthyridin-6(5H)-yl}ethanone
CID 1510902
1-Ethyl-3-[6-methyl-3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
CID 59279752
1-[3-[4-(2,4-Dioxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-methylthieno[2,3-b]pyridin-2-yl]-3-ethylurea
CID 59279790
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
3-amino-6-methyl-N-phenyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 11988172
3-amino-N-[2-(2,5-difluoro-4-piperidin-4-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 141734615
3-amino-N-[2-(3-fluoro-4-piperidin-4-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 141734626
3-amino-N-[(2R)-2-(2,5-difluoro-4-piperazin-1-ylphenyl)propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 147367678

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[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 1-ethyl-3-[3-(6-fluoro-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methylthieno[2,3-b]pyridin-2-yl]urea (CID 59312139) is 1-ethyl-3-[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 1-ethyl-3-[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 1-ethyl-3-[3-(6-fluoro-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methylthieno[2,3-b]pyridin-2-yl]urea is CCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC2(CC1)CC(=O)c1cc(F)ccc1S2.
What is the InChIKey of 1-ethyl-3-[3-(6-fluoro-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methylthieno[2,3-b]pyridin-2-yl]urea?
The InChIKey is LONZUUWMCSXPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3S2/c1-3-27-24(33)29-22-20(16-6-4-14(2)28-21(16)34-22)23(32)30-10-8-25(9-11-30)13-18(31)17-12-15(26)5-7-19(17)35-25/h4-7,12H,3,8-11,13H2,1-2H3,(H2,27,29,33).
What are the key properties of 1-ethyl-3-[3-(6-fluoro-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methylthieno[2,3-b]pyridin-2-yl]urea?
1-ethyl-3-[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 512.63 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[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 59312139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).