2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[1-(1H-pyrrol-2-yl)propyl]acetamide

C19H26N4O4S2 — CID 19971071

IUPAC2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[1-(1H-pyrrol-2-yl)propyl]acetamide
SMILESCCOc1ccc(CC(=O)NC(CC)c2ccc[nH]2)cc1S(=O)(=O)NC(=S)NC
InChIInChI=1S/C19H26N4O4S2/c1-4-14(15-7-6-10-21-15)22-18(24)12-13-8-9-16(27-5-2)17(11-13)29(25,26)23-19(28)20-3/h6-11,14,21H,4-5,12H2,1-3H3,(H,22,24)(H2,20,23,28)
InChIKeySJHUMZKPWPRWBV-UHFFFAOYSA-N
MW438.58 g/mol
LogP2.01
Rot. Bonds9

About 2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[1-(1H-pyrrol-2-yl)propyl]acetamide

2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[1-(1H-pyrrol-2-yl)propyl]acetamide (PubChem CID 19971071) has the molecular formula C19H26N4O4S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[1-(1H-pyrrol-2-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[1-(1H-pyrrol-2-yl)propyl]acetamide
PubChem CID19971071
Molecular FormulaC19H26N4O4S2
Molecular Weight438.58 g/mol
Exact Mass438.14
IUPAC Name2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[1-(1H-pyrrol-2-yl)propyl]acetamide
SMILESCCOc1ccc(CC(=O)NC(CC)c2ccc[nH]2)cc1S(=O)(=O)NC(=S)NC
InChIInChI=1S/C19H26N4O4S2/c1-4-14(15-7-6-10-21-15)22-18(24)12-13-8-9-16(27-5-2)17(11-13)29(25,26)23-19(28)20-3/h6-11,14,21H,4-5,12H2,1-3H3,(H,22,24)(H2,20,23,28)
InChIKeySJHUMZKPWPRWBV-UHFFFAOYSA-N
XLogP2.01
TPSA112.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[1-(1H-pyrrol-2-yl)propyl]acetamide?
The IUPAC name of 2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[1-(1H-pyrrol-2-yl)propyl]acetamide (CID 19971071) is 2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[1-(1H-pyrrol-2-yl)propyl]acetamide.
What is the SMILES notation for 2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[1-(1H-pyrrol-2-yl)propyl]acetamide?
The canonical SMILES for 2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[1-(1H-pyrrol-2-yl)propyl]acetamide is CCOc1ccc(CC(=O)NC(CC)c2ccc[nH]2)cc1S(=O)(=O)NC(=S)NC.
What is the InChIKey of 2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[1-(1H-pyrrol-2-yl)propyl]acetamide?
The InChIKey is SJHUMZKPWPRWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S2/c1-4-14(15-7-6-10-21-15)22-18(24)12-13-8-9-16(27-5-2)17(11-13)29(25,26)23-19(28)20-3/h6-11,14,21H,4-5,12H2,1-3H3,(H,22,24)(H2,20,23,28).
What are the key properties of 2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[1-(1H-pyrrol-2-yl)propyl]acetamide?
2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[1-(1H-pyrrol-2-yl)propyl]acetamide has a molecular weight of 438.58 g/mol, XLogP of 2.01, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[1-(1H-pyrrol-2-yl)propyl]acetamide is sourced from PubChem (CID 19971071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).