N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide

C17H21NO3S — CID 728907

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cccs2)cc1OCC
InChIInChI=1S/C17H21NO3S/c1-3-20-14-8-7-13(12-15(14)21-4-2)9-10-18-17(19)16-6-5-11-22-16/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,18,19)
InChIKeyPWAJDMSZGVJSQE-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.52
Rot. Bonds8

About N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide

N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide (PubChem CID 728907) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide
PubChem CID728907
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cccs2)cc1OCC
InChIInChI=1S/C17H21NO3S/c1-3-20-14-8-7-13(12-15(14)21-4-2)9-10-18-17(19)16-6-5-11-22-16/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,18,19)
InChIKeyPWAJDMSZGVJSQE-UHFFFAOYSA-N
XLogP3.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide (CID 728907) is N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide is CCOc1ccc(CCNC(=O)c2cccs2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide?
The InChIKey is PWAJDMSZGVJSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-3-20-14-8-7-13(12-15(14)21-4-2)9-10-18-17(19)16-6-5-11-22-16/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,18,19).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide?
N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide has a molecular weight of 319.43 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 728907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).