(E)-3-[4-methoxy-1,1,3-trioxo-6-(thiophen-2-ylsulfonylamino)-1-benzothiophen-5-yl]-N-(2H-pyrrol-5-ylmethyl)prop-2-enamide

C21H19N3O7S3 — CID 159839396

IUPAC(E)-3-[4-methoxy-1,1,3-trioxo-6-(thiophen-2-ylsulfonylamino)-1-benzothiophen-5-yl]-N-(2H-pyrrol-5-ylmethyl)prop-2-enamide
SMILESCOc1c(/C=C/C(=O)NCC2=NCC=C2)c(NS(=O)(=O)c2cccs2)cc2c1C(=O)CS2(=O)=O
InChIInChI=1S/C21H19N3O7S3/c1-31-21-14(6-7-18(26)23-11-13-4-2-8-22-13)15(24-34(29,30)19-5-3-9-32-19)10-17-20(21)16(25)12-33(17,27)28/h2-7,9-10,24H,8,11-12H2,1H3,(H,23,26)/b7-6+
InChIKeyODDUXCJPORGGCG-VOTSOKGWSA-N
MW521.60 g/mol
LogP1.67
Rot. Bonds8

About (E)-3-[4-methoxy-1,1,3-trioxo-6-(thiophen-2-ylsulfonylamino)-1-benzothiophen-5-yl]-N-(2H-pyrrol-5-ylmethyl)prop-2-enamide

(E)-3-[4-methoxy-1,1,3-trioxo-6-(thiophen-2-ylsulfonylamino)-1-benzothiophen-5-yl]-N-(2H-pyrrol-5-ylmethyl)prop-2-enamide (PubChem CID 159839396) has the molecular formula C21H19N3O7S3 and a molecular weight of 521.60 g/mol. Its IUPAC name is (E)-3-[4-methoxy-1,1,3-trioxo-6-(thiophen-2-ylsulfonylamino)-1-benzothiophen-5-yl]-N-(2H-pyrrol-5-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-methoxy-1,1,3-trioxo-6-(thiophen-2-ylsulfonylamino)-1-benzothiophen-5-yl]-N-(2H-pyrrol-5-ylmethyl)prop-2-enamide
PubChem CID159839396
Molecular FormulaC21H19N3O7S3
Molecular Weight521.60 g/mol
Exact Mass521.04
IUPAC Name(E)-3-[4-methoxy-1,1,3-trioxo-6-(thiophen-2-ylsulfonylamino)-1-benzothiophen-5-yl]-N-(2H-pyrrol-5-ylmethyl)prop-2-enamide
SMILESCOc1c(/C=C/C(=O)NCC2=NCC=C2)c(NS(=O)(=O)c2cccs2)cc2c1C(=O)CS2(=O)=O
InChIInChI=1S/C21H19N3O7S3/c1-31-21-14(6-7-18(26)23-11-13-4-2-8-22-13)15(24-34(29,30)19-5-3-9-32-19)10-17-20(21)16(25)12-33(17,27)28/h2-7,9-10,24H,8,11-12H2,1H3,(H,23,26)/b7-6+
InChIKeyODDUXCJPORGGCG-VOTSOKGWSA-N
XLogP1.67
TPSA148.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(cyclopenta-1,3-dien-1-ylmethyl)-3-[4-methoxy-6-(1,2-oxazol-5-ylsulfonylamino)-1,1,3-trioxo-1-benzothiophen-5-yl]prop-2-enamide
CID 157479070
(E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enamide
CID 122633294
N-(2-methoxy-3,5-dimethylphenyl)thiophene-2-sulfonamide
CID 110777538
N-[7-methoxy-6-[(E)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide
CID 122633312
cyclopropyl 3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 123281197
N-[6-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide
CID 134256439
tert-butyl N-[2-(thiophen-2-ylsulfonylamino)ethyl]carbamate
CID 47454485
cyclobutyl (E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;cyclobutyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate;ethyl (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 157449551
N-[7-fluoro-3-methyl-6-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzimidazol-5-yl]thiophene-2-sulfonamide
CID 122619329
(E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 95983427
N-[4-hydroxy-5-methoxy-2-methylsulfanyl-3-[3-oxo-3-(4-oxoimidazolidin-1-yl)prop-1-enyl]phenyl]thiophene-2-sulfonamide
CID 134247358
N-[[4-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]phenyl]methyl]acetamide
CID 67970395

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-1,1,3-trioxo-6-(thiophen-2-ylsulfonylamino)-1-benzothiophen-5-yl]-N-(2H-pyrrol-5-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-methoxy-1,1,3-trioxo-6-(thiophen-2-ylsulfonylamino)-1-benzothiophen-5-yl]-N-(2H-pyrrol-5-ylmethyl)prop-2-enamide (CID 159839396) is (E)-3-[4-methoxy-1,1,3-trioxo-6-(thiophen-2-ylsulfonylamino)-1-benzothiophen-5-yl]-N-(2H-pyrrol-5-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-methoxy-1,1,3-trioxo-6-(thiophen-2-ylsulfonylamino)-1-benzothiophen-5-yl]-N-(2H-pyrrol-5-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-methoxy-1,1,3-trioxo-6-(thiophen-2-ylsulfonylamino)-1-benzothiophen-5-yl]-N-(2H-pyrrol-5-ylmethyl)prop-2-enamide is COc1c(/C=C/C(=O)NCC2=NCC=C2)c(NS(=O)(=O)c2cccs2)cc2c1C(=O)CS2(=O)=O.
What is the InChIKey of (E)-3-[4-methoxy-1,1,3-trioxo-6-(thiophen-2-ylsulfonylamino)-1-benzothiophen-5-yl]-N-(2H-pyrrol-5-ylmethyl)prop-2-enamide?
The InChIKey is ODDUXCJPORGGCG-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H19N3O7S3/c1-31-21-14(6-7-18(26)23-11-13-4-2-8-22-13)15(24-34(29,30)19-5-3-9-32-19)10-17-20(21)16(25)12-33(17,27)28/h2-7,9-10,24H,8,11-12H2,1H3,(H,23,26)/b7-6+.
What are the key properties of (E)-3-[4-methoxy-1,1,3-trioxo-6-(thiophen-2-ylsulfonylamino)-1-benzothiophen-5-yl]-N-(2H-pyrrol-5-ylmethyl)prop-2-enamide?
(E)-3-[4-methoxy-1,1,3-trioxo-6-(thiophen-2-ylsulfonylamino)-1-benzothiophen-5-yl]-N-(2H-pyrrol-5-ylmethyl)prop-2-enamide has a molecular weight of 521.60 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-1,1,3-trioxo-6-(thiophen-2-ylsulfonylamino)-1-benzothiophen-5-yl]-N-(2H-pyrrol-5-ylmethyl)prop-2-enamide is sourced from PubChem (CID 159839396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).