8-[2-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C23H21Cl2N3O4S — CID 22557189

IUPAC8-[2-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESC=C(C(=O)N1CCC2(CC1)NC(=O)NC2=O)c1ccc(Sc2ccccc2OC)c(Cl)c1Cl
InChIInChI=1S/C23H21Cl2N3O4S/c1-13(20(29)28-11-9-23(10-12-28)21(30)26-22(31)27-23)14-7-8-17(19(25)18(14)24)33-16-6-4-3-5-15(16)32-2/h3-8H,1,9-12H2,2H3,(H2,26,27,30,31)
InChIKeyIVYAYZMNUDMVNY-UHFFFAOYSA-N
MW506.41 g/mol
LogP4.37
Rot. Bonds5

About 8-[2-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[2-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 22557189) has the molecular formula C23H21Cl2N3O4S and a molecular weight of 506.41 g/mol. Its IUPAC name is 8-[2-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[2-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID22557189
Molecular FormulaC23H21Cl2N3O4S
Molecular Weight506.41 g/mol
Exact Mass505.06
IUPAC Name8-[2-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESC=C(C(=O)N1CCC2(CC1)NC(=O)NC2=O)c1ccc(Sc2ccccc2OC)c(Cl)c1Cl
InChIInChI=1S/C23H21Cl2N3O4S/c1-13(20(29)28-11-9-23(10-12-28)21(30)26-22(31)27-23)14-7-8-17(19(25)18(14)24)33-16-6-4-3-5-15(16)32-2/h3-8H,1,9-12H2,2H3,(H2,26,27,30,31)
InChIKeyIVYAYZMNUDMVNY-UHFFFAOYSA-N
XLogP4.37
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.41
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-[(E)-3-[2,3-dichloro-4-[2,3-dichloro-4-[(E)-3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-5-(2-methoxyphenyl)phenyl]sulfanyl-6-(2-methoxyphenyl)phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 87974611
8-[3-[2,3-dichloro-4-[2,3-dichloro-4-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-5-(2-methoxyphenyl)phenyl]sulfanyl-6-(2-methoxyphenyl)phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 91122043
8-(2-ethoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 47017588
1-[2-[2-chloro-5-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid
CID 22498233
8-(1-oxo-1-phenylpropan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 82098584
8-(pyridine-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 47138301
8-[5-(3-methoxynaphthalen-2-yl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 18931118
8-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 31838228
8-[7-(5-chloro-2-methoxyphenyl)-7-oxoheptyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 18931398
tert-butyl 2,4-dioxo-3-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 167647528
8-[(2S)-2-ethoxy-2-phenylacetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 95583523
3-[2-(2-methoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 71615334

Frequently Asked Questions

What is the IUPAC name of 8-[2-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[2-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 22557189) is 8-[2-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[2-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[2-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is C=C(C(=O)N1CCC2(CC1)NC(=O)NC2=O)c1ccc(Sc2ccccc2OC)c(Cl)c1Cl.
What is the InChIKey of 8-[2-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is IVYAYZMNUDMVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O4S/c1-13(20(29)28-11-9-23(10-12-28)21(30)26-22(31)27-23)14-7-8-17(19(25)18(14)24)33-16-6-4-3-5-15(16)32-2/h3-8H,1,9-12H2,2H3,(H2,26,27,30,31).
What are the key properties of 8-[2-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[2-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 506.41 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 22557189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).