N-[3-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide

C20H18N2O4S — CID 78820404

IUPACN-[3-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESO=C(NCCc1ccc(O)c(O)c1)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C20H18N2O4S/c23-16-7-6-13(11-17(16)24)8-9-21-19(25)14-3-1-4-15(12-14)22-20(26)18-5-2-10-27-18/h1-7,10-12,23-24H,8-9H2,(H,21,25)(H,22,26)
InChIKeyLRNZJXDACDGKGM-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.38
Rot. Bonds6

About N-[3-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide

N-[3-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 78820404) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is N-[3-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID78820404
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC NameN-[3-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESO=C(NCCc1ccc(O)c(O)c1)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C20H18N2O4S/c23-16-7-6-13(11-17(16)24)8-9-21-19(25)14-3-1-4-15(12-14)22-20(26)18-5-2-10-27-18/h1-7,10-12,23-24H,8-9H2,(H,21,25)(H,22,26)
InChIKeyLRNZJXDACDGKGM-UHFFFAOYSA-N
XLogP3.38
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide (CID 78820404) is N-[3-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide is O=C(NCCc1ccc(O)c(O)c1)c1cccc(NC(=O)c2cccs2)c1.
What is the InChIKey of N-[3-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is LRNZJXDACDGKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c23-16-7-6-13(11-17(16)24)8-9-21-19(25)14-3-1-4-15(12-14)22-20(26)18-5-2-10-27-18/h1-7,10-12,23-24H,8-9H2,(H,21,25)(H,22,26).
What are the key properties of N-[3-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide?
N-[3-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 382.44 g/mol, XLogP of 3.38, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 78820404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).