S-[(Z)-1-[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfinylphenyl)pyrrol-3-yl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate

C24H24N2O5S2 — CID 142223665

IUPACS-[(Z)-1-[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfinylphenyl)pyrrol-3-yl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate
SMILESCNC(=O)S/C(C=O)=C\c1cc(-c2ccc(S(C)=O)cc2)n(-c2cc(OC)ccc2O)c1C
InChIInChI=1S/C24H24N2O5S2/c1-15-17(11-19(14-27)32-24(29)25-2)12-21(16-5-8-20(9-6-16)33(4)30)26(15)22-13-18(31-3)7-10-23(22)28/h5-14,28H,1-4H3,(H,25,29)/b19-11-
InChIKeyLDXSAMNHBUSUFJ-ODLFYWEKSA-N
MW484.60 g/mol
LogP4.52
Rot. Bonds7

About S-[(Z)-1-[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfinylphenyl)pyrrol-3-yl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate

S-[(Z)-1-[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfinylphenyl)pyrrol-3-yl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate (PubChem CID 142223665) has the molecular formula C24H24N2O5S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is S-[(Z)-1-[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfinylphenyl)pyrrol-3-yl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate.

Molecular Properties

Compound NameS-[(Z)-1-[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfinylphenyl)pyrrol-3-yl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate
PubChem CID142223665
Molecular FormulaC24H24N2O5S2
Molecular Weight484.60 g/mol
Exact Mass484.11
IUPAC NameS-[(Z)-1-[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfinylphenyl)pyrrol-3-yl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate
SMILESCNC(=O)S/C(C=O)=C\c1cc(-c2ccc(S(C)=O)cc2)n(-c2cc(OC)ccc2O)c1C
InChIInChI=1S/C24H24N2O5S2/c1-15-17(11-19(14-27)32-24(29)25-2)12-21(16-5-8-20(9-6-16)33(4)30)26(15)22-13-18(31-3)7-10-23(22)28/h5-14,28H,1-4H3,(H,25,29)/b19-11-
InChIKeyLDXSAMNHBUSUFJ-ODLFYWEKSA-N
XLogP4.52
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethoxyphenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrole-3-carbaldehyde
CID 4680215
1-(2,5-dimethoxyphenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrole
CID 5210323
(5Z)-5-[[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 57489722
5-[[1-(2,5-Dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76542792
(5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 142938411
[2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]-4-methoxyphenyl]oxidanium
CID 154537082
(5Z)-5-[[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 154537083

Frequently Asked Questions

What is the IUPAC name of S-[(Z)-1-[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfinylphenyl)pyrrol-3-yl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate?
The IUPAC name of S-[(Z)-1-[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfinylphenyl)pyrrol-3-yl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate (CID 142223665) is S-[(Z)-1-[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfinylphenyl)pyrrol-3-yl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate.
What is the SMILES notation for S-[(Z)-1-[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfinylphenyl)pyrrol-3-yl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate?
The canonical SMILES for S-[(Z)-1-[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfinylphenyl)pyrrol-3-yl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate is CNC(=O)S/C(C=O)=C\c1cc(-c2ccc(S(C)=O)cc2)n(-c2cc(OC)ccc2O)c1C.
What is the InChIKey of S-[(Z)-1-[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfinylphenyl)pyrrol-3-yl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate?
The InChIKey is LDXSAMNHBUSUFJ-ODLFYWEKSA-N. The full InChI is InChI=1S/C24H24N2O5S2/c1-15-17(11-19(14-27)32-24(29)25-2)12-21(16-5-8-20(9-6-16)33(4)30)26(15)22-13-18(31-3)7-10-23(22)28/h5-14,28H,1-4H3,(H,25,29)/b19-11-.
What are the key properties of S-[(Z)-1-[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfinylphenyl)pyrrol-3-yl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate?
S-[(Z)-1-[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfinylphenyl)pyrrol-3-yl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate has a molecular weight of 484.60 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(Z)-1-[1-(2-hydroxy-5-methoxyphenyl)-2-methyl-5-(4-methylsulfinylphenyl)pyrrol-3-yl]-3-oxoprop-1-en-2-yl] N-methylcarbamothioate is sourced from PubChem (CID 142223665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).