phenyl 2-acetylsulfanyl-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C24H22N2O3S2 — CID 126614911

IUPACphenyl 2-acetylsulfanyl-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCC(=O)SC(=Cc1cc(C)n(-c2sc(C)c(C)c2C#N)c1C)C(=O)Oc1ccccc1
InChIInChI=1S/C24H22N2O3S2/c1-14-11-19(16(3)26(14)23-21(13-25)15(2)17(4)30-23)12-22(31-18(5)27)24(28)29-20-9-7-6-8-10-20/h6-12H,1-5H3
InChIKeyCONDIKADJIMEFC-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.87
Rot. Bonds5

About phenyl 2-acetylsulfanyl-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

phenyl 2-acetylsulfanyl-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 126614911) has the molecular formula C24H22N2O3S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is phenyl 2-acetylsulfanyl-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Namephenyl 2-acetylsulfanyl-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID126614911
Molecular FormulaC24H22N2O3S2
Molecular Weight450.59 g/mol
Exact Mass450.11
IUPAC Namephenyl 2-acetylsulfanyl-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCC(=O)SC(=Cc1cc(C)n(-c2sc(C)c(C)c2C#N)c1C)C(=O)Oc1ccccc1
InChIInChI=1S/C24H22N2O3S2/c1-14-11-19(16(3)26(14)23-21(13-25)15(2)17(4)30-23)12-22(31-18(5)27)24(28)29-20-9-7-6-8-10-20/h6-12H,1-5H3
InChIKeyCONDIKADJIMEFC-UHFFFAOYSA-N
XLogP5.87
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze phenyl 2-acetylsulfanyl-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

phenyl 2-acetylsulfanyl-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 126614932
N-[(Z)-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 5346476
4-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid
CID 1277785
propan-2-yl (2Z,5R)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126070002
ethyl (2Z,5R)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126062473
ethyl (2E,5R)-5-(4-chlorophenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126065607
ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126065609
4-cyano-N-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-fluorobenzamide
CID 4234264
(E)-2-cyano-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 126210647
2-[2,5-dimethyl-3-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile
CID 126001647
2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile
CID 126302281
2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile
CID 3719560

Frequently Asked Questions

What is the IUPAC name of phenyl 2-acetylsulfanyl-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of phenyl 2-acetylsulfanyl-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 126614911) is phenyl 2-acetylsulfanyl-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for phenyl 2-acetylsulfanyl-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for phenyl 2-acetylsulfanyl-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is CC(=O)SC(=Cc1cc(C)n(-c2sc(C)c(C)c2C#N)c1C)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-acetylsulfanyl-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is CONDIKADJIMEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S2/c1-14-11-19(16(3)26(14)23-21(13-25)15(2)17(4)30-23)12-22(31-18(5)27)24(28)29-20-9-7-6-8-10-20/h6-12H,1-5H3.
What are the key properties of phenyl 2-acetylsulfanyl-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
phenyl 2-acetylsulfanyl-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 450.59 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-acetylsulfanyl-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 126614911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).