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

C17H20BrNO3S — CID 26851346

IUPAC5-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2ccc(Br)s2)cc1OCC
InChIInChI=1S/C17H20BrNO3S/c1-3-21-13-6-5-12(11-14(13)22-4-2)9-10-19-17(20)15-7-8-16(18)23-15/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyQERUHYUAGQJQCQ-UHFFFAOYSA-N
MW398.32 g/mol
LogP4.28
Rot. Bonds8

About 5-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide

5-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide (PubChem CID 26851346) has the molecular formula C17H20BrNO3S and a molecular weight of 398.32 g/mol. Its IUPAC name is 5-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide
PubChem CID26851346
Molecular FormulaC17H20BrNO3S
Molecular Weight398.32 g/mol
Exact Mass397.03
IUPAC Name5-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2ccc(Br)s2)cc1OCC
InChIInChI=1S/C17H20BrNO3S/c1-3-21-13-6-5-12(11-14(13)22-4-2)9-10-19-17(20)15-7-8-16(18)23-15/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyQERUHYUAGQJQCQ-UHFFFAOYSA-N
XLogP4.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-acetamido-N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide
CID 24637076
N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 123864348
2-amino-N-[2-(3,4-diethoxyphenyl)ethyl]benzamide
CID 119943708
5-bromo-N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55833295
ethyl N-[2-(3,4-diethoxyphenyl)ethyl]carbamate
CID 60637680
5-bromo-N-[1-[(4-ethoxy-3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55842887
4-(aminomethyl)-N-[2-(3,4-diethoxyphenyl)ethyl]benzamide;hydrochloride
CID 119264756
1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108888179
5-bromo-N'-(3-ethoxy-4-methoxybenzoyl)thiophene-2-carbohydrazide
CID 31728509
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethenylurea
CID 108909248
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(methoxymethyl)urea
CID 108893630
2-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 43244618

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide (CID 26851346) is 5-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide is CCOc1ccc(CCNC(=O)c2ccc(Br)s2)cc1OCC.
What is the InChIKey of 5-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide?
The InChIKey is QERUHYUAGQJQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3S/c1-3-21-13-6-5-12(11-14(13)22-4-2)9-10-19-17(20)15-7-8-16(18)23-15/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,20).
What are the key properties of 5-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide?
5-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide has a molecular weight of 398.32 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 26851346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).