[3-(6-amino-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]urea

C24H24N4O4S2 — CID 89134874

IUPAC[3-(6-amino-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]urea
SMILESCOc1ccc2c(C(=O)N3CCC4(CC3)CC(=O)c3cc(N)ccc3S4)c(NC(N)=O)sc2c1
InChIInChI=1S/C24H24N4O4S2/c1-32-14-3-4-15-19(11-14)33-21(27-23(26)31)20(15)22(30)28-8-6-24(7-9-28)12-17(29)16-10-13(25)2-5-18(16)34-24/h2-5,10-11H,6-9,12,25H2,1H3,(H3,26,27,31)
InChIKeyNGMVSAZOXIBZTN-UHFFFAOYSA-N
MW496.61 g/mol
LogP4.34
Rot. Bonds3

About [3-(6-amino-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]urea

[3-(6-amino-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]urea (PubChem CID 89134874) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is [3-(6-amino-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]urea.

Molecular Properties

Compound Name[3-(6-amino-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]urea
PubChem CID89134874
Molecular FormulaC24H24N4O4S2
Molecular Weight496.61 g/mol
Exact Mass496.12
IUPAC Name[3-(6-amino-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]urea
SMILESCOc1ccc2c(C(=O)N3CCC4(CC3)CC(=O)c3cc(N)ccc3S4)c(NC(N)=O)sc2c1
InChIInChI=1S/C24H24N4O4S2/c1-32-14-3-4-15-19(11-14)33-21(27-23(26)31)20(15)22(30)28-8-6-24(7-9-28)12-17(29)16-10-13(25)2-5-18(16)34-24/h2-5,10-11H,6-9,12,25H2,1H3,(H3,26,27,31)
InChIKeyNGMVSAZOXIBZTN-UHFFFAOYSA-N
XLogP4.34
TPSA127.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[3-(4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-1-benzothiophen-2-yl]urea
CID 59312159
[3-(6-cyano-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]carbamic acid
CID 68665025
tert-butyl 6-methoxy-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carboxylate
CID 59312165
(6-methoxy-3-methyl-1-benzothiophen-2-yl)urea
CID 143739797
1'-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)spiro[3H-thiochromene-2,4'-piperidine]-4-one
CID 59312045
6-methoxyspiro[3H-thiochromene-2,4'-piperidine]-4-one;hydrochloride
CID 68664168
1'-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]-4-oxospiro[3H-thiochromene-2,4'-piperidine]-6-carbonitrile
CID 59312134
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(azepan-1-yl)methanone
CID 81300326
3-amino-6-methoxy-1-benzothiophene-2-carboxylic acid
CID 57099213
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358748
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 81300975
(6-methoxy-3-methyl-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
CID 177382285

Frequently Asked Questions

What is the IUPAC name of [3-(6-amino-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]urea?
The IUPAC name of [3-(6-amino-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]urea (CID 89134874) is [3-(6-amino-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]urea.
What is the SMILES notation for [3-(6-amino-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]urea?
The canonical SMILES for [3-(6-amino-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]urea is COc1ccc2c(C(=O)N3CCC4(CC3)CC(=O)c3cc(N)ccc3S4)c(NC(N)=O)sc2c1.
What is the InChIKey of [3-(6-amino-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]urea?
The InChIKey is NGMVSAZOXIBZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S2/c1-32-14-3-4-15-19(11-14)33-21(27-23(26)31)20(15)22(30)28-8-6-24(7-9-28)12-17(29)16-10-13(25)2-5-18(16)34-24/h2-5,10-11H,6-9,12,25H2,1H3,(H3,26,27,31).
What are the key properties of [3-(6-amino-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]urea?
[3-(6-amino-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]urea has a molecular weight of 496.61 g/mol, XLogP of 4.34, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-amino-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]urea is sourced from PubChem (CID 89134874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).