1-ethyl-3-[3-(4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-1-benzothiophen-2-yl]urea

C25H25N3O3S2 — CID 59312159

IUPAC1-ethyl-3-[3-(4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-1-benzothiophen-2-yl]urea
SMILESCCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC2(CC1)CC(=O)c1ccccc1S2
InChIInChI=1S/C25H25N3O3S2/c1-2-26-24(31)27-22-21(17-8-4-5-9-19(17)32-22)23(30)28-13-11-25(12-14-28)15-18(29)16-7-3-6-10-20(16)33-25/h3-10H,2,11-15H2,1H3,(H2,26,27,31)
InChIKeyBVQHNHTXKSVVOP-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.40
Rot. Bonds3

About 1-ethyl-3-[3-(4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-1-benzothiophen-2-yl]urea

1-ethyl-3-[3-(4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-1-benzothiophen-2-yl]urea (PubChem CID 59312159) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-1-benzothiophen-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-1-benzothiophen-2-yl]urea
PubChem CID59312159
Molecular FormulaC25H25N3O3S2
Molecular Weight479.63 g/mol
Exact Mass479.13
IUPAC Name1-ethyl-3-[3-(4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-1-benzothiophen-2-yl]urea
SMILESCCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC2(CC1)CC(=O)c1ccccc1S2
InChIInChI=1S/C25H25N3O3S2/c1-2-26-24(31)27-22-21(17-8-4-5-9-19(17)32-22)23(30)28-13-11-25(12-14-28)15-18(29)16-7-3-6-10-20(16)33-25/h3-10H,2,11-15H2,1H3,(H2,26,27,31)
InChIKeyBVQHNHTXKSVVOP-UHFFFAOYSA-N
XLogP5.40
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-1-benzothiophen-2-yl]urea?
The IUPAC name of 1-ethyl-3-[3-(4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-1-benzothiophen-2-yl]urea (CID 59312159) is 1-ethyl-3-[3-(4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-1-benzothiophen-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[3-(4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-1-benzothiophen-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[3-(4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-1-benzothiophen-2-yl]urea is CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC2(CC1)CC(=O)c1ccccc1S2.
What is the InChIKey of 1-ethyl-3-[3-(4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-1-benzothiophen-2-yl]urea?
The InChIKey is BVQHNHTXKSVVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-2-26-24(31)27-22-21(17-8-4-5-9-19(17)32-22)23(30)28-13-11-25(12-14-28)15-18(29)16-7-3-6-10-20(16)33-25/h3-10H,2,11-15H2,1H3,(H2,26,27,31).
What are the key properties of 1-ethyl-3-[3-(4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-1-benzothiophen-2-yl]urea?
1-ethyl-3-[3-(4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-1-benzothiophen-2-yl]urea has a molecular weight of 479.63 g/mol, XLogP of 5.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-1-benzothiophen-2-yl]urea is sourced from PubChem (CID 59312159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).