4,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide

C14H13Br2NOS2 — CID 80536523

IUPAC4,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide
SMILESCSc1ccc(C(C)NC(=O)c2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C14H13Br2NOS2/c1-8(9-3-5-10(19-2)6-4-9)17-14(18)12-7-11(15)13(16)20-12/h3-8H,1-2H3,(H,17,18)
InChIKeyXZYXVIPWKAKJIP-UHFFFAOYSA-N
MW435.21 g/mol
LogP5.49
Rot. Bonds4

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

4,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide (PubChem CID 80536523) has the molecular formula C14H13Br2NOS2 and a molecular weight of 435.21 g/mol. Its IUPAC name is 4,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide
PubChem CID80536523
Molecular FormulaC14H13Br2NOS2
Molecular Weight435.21 g/mol
Exact Mass432.88
IUPAC Name4,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide
SMILESCSc1ccc(C(C)NC(=O)c2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C14H13Br2NOS2/c1-8(9-3-5-10(19-2)6-4-9)17-14(18)12-7-11(15)13(16)20-12/h3-8H,1-2H3,(H,17,18)
InChIKeyXZYXVIPWKAKJIP-UHFFFAOYSA-N
XLogP5.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.21
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dibromo-N-[1-(4-cyanophenyl)ethyl]thiophene-2-carboxamide
CID 47161738
4,5-dibromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]thiophene-2-carboxamide
CID 71684807
4,5-dibromo-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]thiophene-2-carboxamide
CID 55584438
3,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 107980230
4,5-dibromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide
CID 55360616
5-bromo-4-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]thiophene-2-carboxamide
CID 79988999
3-bromo-4-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 81458325
4,5-dibromo-N-[(1S)-1-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 999661
(4,5-dibromothiophen-2-yl)-(4-methylsulfanylphenyl)methanone
CID 80532450
4,5-dibromo-N-[1-(furan-2-yl)ethyl]thiophene-2-carboxamide
CID 17480059
5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 80625192
3-bromo-5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 107951925

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide (CID 80536523) is 4,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide is CSc1ccc(C(C)NC(=O)c2cc(Br)c(Br)s2)cc1.
What is the InChIKey of 4,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide?
The InChIKey is XZYXVIPWKAKJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2NOS2/c1-8(9-3-5-10(19-2)6-4-9)17-14(18)12-7-11(15)13(16)20-12/h3-8H,1-2H3,(H,17,18).
What are the key properties of 4,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide?
4,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide has a molecular weight of 435.21 g/mol, XLogP of 5.49, 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-[1-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 80536523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).