2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-(1-thiophen-2-ylethyl)acetamide

C18H23N3O4S3 — CID 19971228

IUPAC2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-(1-thiophen-2-ylethyl)acetamide
SMILESCCOc1ccc(CC(=O)NC(C)c2cccs2)cc1S(=O)(=O)NC(=S)NC
InChIInChI=1S/C18H23N3O4S3/c1-4-25-14-8-7-13(10-16(14)28(23,24)21-18(26)19-3)11-17(22)20-12(2)15-6-5-9-27-15/h5-10,12H,4,11H2,1-3H3,(H,20,22)(H2,19,21,26)
InChIKeyMMEKSCDLWXIIRR-UHFFFAOYSA-N
MW441.60 g/mol
LogP2.35
Rot. Bonds8

About 2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-(1-thiophen-2-ylethyl)acetamide

2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-(1-thiophen-2-ylethyl)acetamide (PubChem CID 19971228) has the molecular formula C18H23N3O4S3 and a molecular weight of 441.60 g/mol. Its IUPAC name is 2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-(1-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-(1-thiophen-2-ylethyl)acetamide
PubChem CID19971228
Molecular FormulaC18H23N3O4S3
Molecular Weight441.60 g/mol
Exact Mass441.09
IUPAC Name2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-(1-thiophen-2-ylethyl)acetamide
SMILESCCOc1ccc(CC(=O)NC(C)c2cccs2)cc1S(=O)(=O)NC(=S)NC
InChIInChI=1S/C18H23N3O4S3/c1-4-25-14-8-7-13(10-16(14)28(23,24)21-18(26)19-3)11-17(22)20-12(2)15-6-5-9-27-15/h5-10,12H,4,11H2,1-3H3,(H,20,22)(H2,19,21,26)
InChIKeyMMEKSCDLWXIIRR-UHFFFAOYSA-N
XLogP2.35
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[1-(1H-pyrrol-2-yl)propyl]acetamide
CID 19971071
2-[4-ethoxy-3-(methylcarbamoylsulfamoyl)phenyl]-N-(1-thiophen-3-ylethyl)acetamide
CID 19971229
2-[3-(methylcarbamothioylsulfamoyl)-4-propoxyphenyl]-N-[2-(1H-pyrrol-2-yl)propan-2-yl]acetamide
CID 19971248
2-(2-ethoxyphenoxy)-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7918077
2-(4-aminophenyl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 81408318
2-[4-methoxy-3-(methylcarbamoylsulfamoyl)phenyl]-N-(1-thiophen-3-ylethyl)acetamide
CID 19971094
4-(2-ethoxyphenoxy)-N-(1-thiophen-2-ylethyl)butanamide
CID 112766186
3,4,5-triethoxy-N-(1-thiophen-2-ylethyl)benzamide
CID 42907554
2-[4-methyl-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]acetamide
CID 19971201
3-amino-4-ethoxy-N-(1-thiophen-2-ylethyl)benzamide
CID 61093835
N-(1-thiophen-2-ylethyl)-2-(2,3,4-trimethoxyphenyl)acetamide
CID 18090212
3-(methylamino)-N-[(1S)-1-thiophen-2-ylethyl]propanamide
CID 81408507

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-(1-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-(1-thiophen-2-ylethyl)acetamide (CID 19971228) is 2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-(1-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-(1-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-(1-thiophen-2-ylethyl)acetamide is CCOc1ccc(CC(=O)NC(C)c2cccs2)cc1S(=O)(=O)NC(=S)NC.
What is the InChIKey of 2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-(1-thiophen-2-ylethyl)acetamide?
The InChIKey is MMEKSCDLWXIIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S3/c1-4-25-14-8-7-13(10-16(14)28(23,24)21-18(26)19-3)11-17(22)20-12(2)15-6-5-9-27-15/h5-10,12H,4,11H2,1-3H3,(H,20,22)(H2,19,21,26).
What are the key properties of 2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-(1-thiophen-2-ylethyl)acetamide?
2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-(1-thiophen-2-ylethyl)acetamide has a molecular weight of 441.60 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-(1-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 19971228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).