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

C46H40Cl4N6O8S — CID 87974611

IUPAC8-[(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
SMILESCOc1ccccc1-c1cc(Sc2cc(-c3ccccc3OC)c(/C=C/C(=O)N3CCC4(CC3)NC(=O)NC4=O)c(Cl)c2Cl)c(Cl)c(Cl)c1/C=C/C(=O)N1CCC2(CC1)NC(=O)NC2=O
InChIInChI=1S/C46H40Cl4N6O8S/c1-63-31-9-5-3-7-25(31)29-23-33(39(49)37(47)27(29)11-13-35(57)55-19-15-45(16-20-55)41(59)51-43(61)53-45)65-34-24-30(26-8-4-6-10-32(26)64-2)28(38(48)40(34)50)12-14-36(58)56-21-17-46(18-22-56)42(60)52-44(62)54-46/h3-14,23-24H,15-22H2,1-2H3,(H2,51,53,59,61)(H2,52,54,60,62)/b13-11+,14-12+
InChIKeyZVUIVNWBPRSUMF-PHEQNACWSA-N
MW978.74 g/mol
LogP8.23
Rot. Bonds10

About 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

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 (PubChem CID 87974611) has the molecular formula C46H40Cl4N6O8S and a molecular weight of 978.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[(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
PubChem CID87974611
Molecular FormulaC46H40Cl4N6O8S
Molecular Weight978.74 g/mol
Exact Mass976.14
IUPAC Name8-[(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
SMILESCOc1ccccc1-c1cc(Sc2cc(-c3ccccc3OC)c(/C=C/C(=O)N3CCC4(CC3)NC(=O)NC4=O)c(Cl)c2Cl)c(Cl)c(Cl)c1/C=C/C(=O)N1CCC2(CC1)NC(=O)NC2=O
InChIInChI=1S/C46H40Cl4N6O8S/c1-63-31-9-5-3-7-25(31)29-23-33(39(49)37(47)27(29)11-13-35(57)55-19-15-45(16-20-55)41(59)51-43(61)53-45)65-34-24-30(26-8-4-6-10-32(26)64-2)28(38(48)40(34)50)12-14-36(58)56-21-17-46(18-22-56)42(60)52-44(62)54-46/h3-14,23-24H,15-22H2,1-2H3,(H2,51,53,59,61)(H2,52,54,60,62)/b13-11+,14-12+
InChIKeyZVUIVNWBPRSUMF-PHEQNACWSA-N
XLogP8.23
TPSA175.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.74
LogP ≤ 58.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1-c1cc(Sc2cc(-c3ccccc3OC)c(/C=C/C(=O)N3CCC4(CC3)NC(=O)NC4=O)c(Cl)c2Cl)c(Cl)c(Cl)c1/C=C/C(=O)N1CCC2(CC1)NC(=O)NC2=O.
What is the InChIKey of 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?
The InChIKey is ZVUIVNWBPRSUMF-PHEQNACWSA-N. The full InChI is InChI=1S/C46H40Cl4N6O8S/c1-63-31-9-5-3-7-25(31)29-23-33(39(49)37(47)27(29)11-13-35(57)55-19-15-45(16-20-55)41(59)51-43(61)53-45)65-34-24-30(26-8-4-6-10-32(26)64-2)28(38(48)40(34)50)12-14-36(58)56-21-17-46(18-22-56)42(60)52-44(62)54-46/h3-14,23-24H,15-22H2,1-2H3,(H2,51,53,59,61)(H2,52,54,60,62)/b13-11+,14-12+.
What are the key properties of 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?
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 has a molecular weight of 978.74 g/mol, XLogP of 8.23, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87974611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).