N-[4-hydroxy-5-methoxy-2-methylsulfanyl-3-[3-oxo-3-(4-oxoimidazolidin-1-yl)prop-1-enyl]phenyl]thiophene-2-sulfonamide

C18H19N3O6S3 — CID 134247358

IUPACN-[4-hydroxy-5-methoxy-2-methylsulfanyl-3-[3-oxo-3-(4-oxoimidazolidin-1-yl)prop-1-enyl]phenyl]thiophene-2-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccs2)c(SC)c(C=CC(=O)N2CNC(=O)C2)c1O
InChIInChI=1S/C18H19N3O6S3/c1-27-13-8-12(20-30(25,26)16-4-3-7-29-16)18(28-2)11(17(13)24)5-6-15(23)21-9-14(22)19-10-21/h3-8,20,24H,9-10H2,1-2H3,(H,19,22)
InChIKeyQAYLFDAVTZXIKX-UHFFFAOYSA-N
MW469.57 g/mol
LogP1.91
Rot. Bonds7

About N-[4-hydroxy-5-methoxy-2-methylsulfanyl-3-[3-oxo-3-(4-oxoimidazolidin-1-yl)prop-1-enyl]phenyl]thiophene-2-sulfonamide

N-[4-hydroxy-5-methoxy-2-methylsulfanyl-3-[3-oxo-3-(4-oxoimidazolidin-1-yl)prop-1-enyl]phenyl]thiophene-2-sulfonamide (PubChem CID 134247358) has the molecular formula C18H19N3O6S3 and a molecular weight of 469.57 g/mol. Its IUPAC name is N-[4-hydroxy-5-methoxy-2-methylsulfanyl-3-[3-oxo-3-(4-oxoimidazolidin-1-yl)prop-1-enyl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-5-methoxy-2-methylsulfanyl-3-[3-oxo-3-(4-oxoimidazolidin-1-yl)prop-1-enyl]phenyl]thiophene-2-sulfonamide
PubChem CID134247358
Molecular FormulaC18H19N3O6S3
Molecular Weight469.57 g/mol
Exact Mass469.04
IUPAC NameN-[4-hydroxy-5-methoxy-2-methylsulfanyl-3-[3-oxo-3-(4-oxoimidazolidin-1-yl)prop-1-enyl]phenyl]thiophene-2-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccs2)c(SC)c(C=CC(=O)N2CNC(=O)C2)c1O
InChIInChI=1S/C18H19N3O6S3/c1-27-13-8-12(20-30(25,26)16-4-3-7-29-16)18(28-2)11(17(13)24)5-6-15(23)21-9-14(22)19-10-21/h3-8,20,24H,9-10H2,1-2H3,(H,19,22)
InChIKeyQAYLFDAVTZXIKX-UHFFFAOYSA-N
XLogP1.91
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-hydroxy-5-methoxy-2-methylsulfanyl-3-[3-oxo-3-(4-oxoimidazolidin-1-yl)prop-1-enyl]phenyl]thiophene-2-sulfonamide 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

5-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylamino)phenyl]ethenyl]-1,3,4-oxadiazole-2-carboxamide
CID 136639857
N-[7-fluoro-3-methyl-6-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzimidazol-5-yl]thiophene-2-sulfonamide
CID 122619329
6-methoxy-2-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-3-methylsulfanyl-4-(thiophen-2-ylsulfonylmethyl)phenol
CID 161244246
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 2355874
methyl 2-hydroxy-3-(thiophen-2-ylsulfonylamino)benzoate
CID 108783728
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiophene-2-sulfonamide
CID 136873643
(E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enamide
CID 122633294
N-(4-chloro-2-methoxy-5-methylphenyl)thiophene-2-sulfonamide
CID 8523500
4-methoxy-3-(thiophen-2-ylsulfonylamino)benzenesulfonyl chloride
CID 16771255
N-(3-bromo-2-hydroxyphenyl)thiophene-2-sulfonamide
CID 81497250
4-[3-(2-methoxyphenyl)prop-2-enoyl]piperazine-2,6-dione
CID 77111354
3,4,5-trimethoxy-2-(thiophen-2-ylsulfonylamino)benzoic acid
CID 17426161

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-5-methoxy-2-methylsulfanyl-3-[3-oxo-3-(4-oxoimidazolidin-1-yl)prop-1-enyl]phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[4-hydroxy-5-methoxy-2-methylsulfanyl-3-[3-oxo-3-(4-oxoimidazolidin-1-yl)prop-1-enyl]phenyl]thiophene-2-sulfonamide (CID 134247358) is N-[4-hydroxy-5-methoxy-2-methylsulfanyl-3-[3-oxo-3-(4-oxoimidazolidin-1-yl)prop-1-enyl]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-hydroxy-5-methoxy-2-methylsulfanyl-3-[3-oxo-3-(4-oxoimidazolidin-1-yl)prop-1-enyl]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-hydroxy-5-methoxy-2-methylsulfanyl-3-[3-oxo-3-(4-oxoimidazolidin-1-yl)prop-1-enyl]phenyl]thiophene-2-sulfonamide is COc1cc(NS(=O)(=O)c2cccs2)c(SC)c(C=CC(=O)N2CNC(=O)C2)c1O.
What is the InChIKey of N-[4-hydroxy-5-methoxy-2-methylsulfanyl-3-[3-oxo-3-(4-oxoimidazolidin-1-yl)prop-1-enyl]phenyl]thiophene-2-sulfonamide?
The InChIKey is QAYLFDAVTZXIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S3/c1-27-13-8-12(20-30(25,26)16-4-3-7-29-16)18(28-2)11(17(13)24)5-6-15(23)21-9-14(22)19-10-21/h3-8,20,24H,9-10H2,1-2H3,(H,19,22).
What are the key properties of N-[4-hydroxy-5-methoxy-2-methylsulfanyl-3-[3-oxo-3-(4-oxoimidazolidin-1-yl)prop-1-enyl]phenyl]thiophene-2-sulfonamide?
N-[4-hydroxy-5-methoxy-2-methylsulfanyl-3-[3-oxo-3-(4-oxoimidazolidin-1-yl)prop-1-enyl]phenyl]thiophene-2-sulfonamide has a molecular weight of 469.57 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-5-methoxy-2-methylsulfanyl-3-[3-oxo-3-(4-oxoimidazolidin-1-yl)prop-1-enyl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 134247358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).