4,5-dibromo-N-[(1S)-1-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide

C14H13Br2NO2S — CID 999661

IUPAC4,5-dibromo-N-[(1S)-1-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide
SMILESCOc1cccc([C@H](C)NC(=O)c2cc(Br)c(Br)s2)c1
InChIInChI=1S/C14H13Br2NO2S/c1-8(9-4-3-5-10(6-9)19-2)17-14(18)12-7-11(15)13(16)20-12/h3-8H,1-2H3,(H,17,18)/t8-/m0/s1
InChIKeyNVROEWUVFUAUOA-QMMMGPOBSA-N
MW419.14 g/mol
LogP4.77
Rot. Bonds4

About 4,5-dibromo-N-[(1S)-1-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide

4,5-dibromo-N-[(1S)-1-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide (PubChem CID 999661) has the molecular formula C14H13Br2NO2S and a molecular weight of 419.14 g/mol. Its IUPAC name is 4,5-dibromo-N-[(1S)-1-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[(1S)-1-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide
PubChem CID999661
Molecular FormulaC14H13Br2NO2S
Molecular Weight419.14 g/mol
Exact Mass416.90
IUPAC Name4,5-dibromo-N-[(1S)-1-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide
SMILESCOc1cccc([C@H](C)NC(=O)c2cc(Br)c(Br)s2)c1
InChIInChI=1S/C14H13Br2NO2S/c1-8(9-4-3-5-10(6-9)19-2)17-14(18)12-7-11(15)13(16)20-12/h3-8H,1-2H3,(H,17,18)/t8-/m0/s1
InChIKeyNVROEWUVFUAUOA-QMMMGPOBSA-N
XLogP4.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.14
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-[1-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 17329824
2-bromo-N-[1-(3-methoxyphenyl)ethyl]benzamide
CID 17329704
3-bromo-2-chloro-N-[1-(3-methoxyphenyl)ethyl]benzamide
CID 103985511
N-[(4,5-dibromothiophen-2-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 102834326
5-chloro-N-[1-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 80625167
4-amino-N-[1-(3-methoxyphenyl)ethyl]benzamide
CID 60927518
4-amino-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 81373217
4,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide
CID 80536523
2-amino-N-[(1R)-1-(3-methoxyphenyl)ethyl]propanamide
CID 81372926
2-amino-N-[(1S)-1-(3-methoxyphenyl)ethyl]-5-methylbenzamide
CID 81355155
(2R)-2-amino-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-phenylacetamide
CID 81354308
4,5-dibromo-N-[1-(4-cyanophenyl)ethyl]thiophene-2-carboxamide
CID 47161738

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[(1S)-1-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[(1S)-1-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide (CID 999661) is 4,5-dibromo-N-[(1S)-1-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[(1S)-1-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[(1S)-1-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide is COc1cccc([C@H](C)NC(=O)c2cc(Br)c(Br)s2)c1.
What is the InChIKey of 4,5-dibromo-N-[(1S)-1-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide?
The InChIKey is NVROEWUVFUAUOA-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H13Br2NO2S/c1-8(9-4-3-5-10(6-9)19-2)17-14(18)12-7-11(15)13(16)20-12/h3-8H,1-2H3,(H,17,18)/t8-/m0/s1.
What are the key properties of 4,5-dibromo-N-[(1S)-1-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide?
4,5-dibromo-N-[(1S)-1-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide has a molecular weight of 419.14 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[(1S)-1-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 999661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).