N-[2-[4-methoxy-3-[methylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-thiophen-2-ylprop-2-enamide

C18H21N3O5S3 — CID 90766291

IUPACN-[2-[4-methoxy-3-[methylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-thiophen-2-ylprop-2-enamide
SMILESCNC(=O)N(S)S(=O)(=O)c1cc(CCNC(=O)C=Cc2cccs2)ccc1OC
InChIInChI=1S/C18H21N3O5S3/c1-19-18(23)21(27)29(24,25)16-12-13(5-7-15(16)26-2)9-10-20-17(22)8-6-14-4-3-11-28-14/h3-8,11-12,27H,9-10H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyKMZYUWVAIDQGDU-UHFFFAOYSA-N
MW455.58 g/mol
LogP2.30
Rot. Bonds8

About N-[2-[4-methoxy-3-[methylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-thiophen-2-ylprop-2-enamide

N-[2-[4-methoxy-3-[methylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 90766291) has the molecular formula C18H21N3O5S3 and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[2-[4-methoxy-3-[methylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-methoxy-3-[methylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID90766291
Molecular FormulaC18H21N3O5S3
Molecular Weight455.58 g/mol
Exact Mass455.06
IUPAC NameN-[2-[4-methoxy-3-[methylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-thiophen-2-ylprop-2-enamide
SMILESCNC(=O)N(S)S(=O)(=O)c1cc(CCNC(=O)C=Cc2cccs2)ccc1OC
InChIInChI=1S/C18H21N3O5S3/c1-19-18(23)21(27)29(24,25)16-12-13(5-7-15(16)26-2)9-10-20-17(22)8-6-14-4-3-11-28-14/h3-8,11-12,27H,9-10H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyKMZYUWVAIDQGDU-UHFFFAOYSA-N
XLogP2.30
TPSA104.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-[4-(2-ethoxyethoxy)-3-sulfamoylphenyl]ethyl]-3-thiophen-2-ylprop-2-enamide
CID 18409151
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 2418056
(E)-N-[2-[3-sulfamoyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]ethyl]-3-thiophen-2-ylprop-2-enamide
CID 18409162
(E)-3-thiophen-2-yl-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 17407233
(E)-3-(2,4-dimethoxyphenyl)-N-[2-(4-methoxy-3-sulfamoylphenyl)ethyl]prop-2-enamide
CID 11304701
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-thiophen-2-ylprop-2-enamide
CID 4810921
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-4-ylprop-2-enamide
CID 34908473
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 91086131
(E)-N-[[4-(4-methoxyphenoxy)phenyl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 139582326
3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethylphenyl)ethyl]prop-2-enamide
CID 123868458
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 66805220
(E)-N-[3-(methylamino)propyl]-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 131668133

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-methoxy-3-[methylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-[2-[4-methoxy-3-[methylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-thiophen-2-ylprop-2-enamide (CID 90766291) is N-[2-[4-methoxy-3-[methylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-[2-[4-methoxy-3-[methylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-[2-[4-methoxy-3-[methylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-thiophen-2-ylprop-2-enamide is CNC(=O)N(S)S(=O)(=O)c1cc(CCNC(=O)C=Cc2cccs2)ccc1OC.
What is the InChIKey of N-[2-[4-methoxy-3-[methylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is KMZYUWVAIDQGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S3/c1-19-18(23)21(27)29(24,25)16-12-13(5-7-15(16)26-2)9-10-20-17(22)8-6-14-4-3-11-28-14/h3-8,11-12,27H,9-10H2,1-2H3,(H,19,23)(H,20,22).
What are the key properties of N-[2-[4-methoxy-3-[methylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-thiophen-2-ylprop-2-enamide?
N-[2-[4-methoxy-3-[methylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 455.58 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-methoxy-3-[methylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 90766291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).