4,5-dibromo-N-[(4-methylphenyl)methyl]-N-propylthiophene-2-carboxamide

C16H17Br2NOS — CID 78909790

IUPAC4,5-dibromo-N-[(4-methylphenyl)methyl]-N-propylthiophene-2-carboxamide
SMILESCCCN(Cc1ccc(C)cc1)C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C16H17Br2NOS/c1-3-8-19(10-12-6-4-11(2)5-7-12)16(20)14-9-13(17)15(18)21-14/h4-7,9H,3,8,10H2,1-2H3
InChIKeyLBVFPFJIMFBMLU-UHFFFAOYSA-N
MW431.19 g/mol
LogP5.63
Rot. Bonds5

About 4,5-dibromo-N-[(4-methylphenyl)methyl]-N-propylthiophene-2-carboxamide

4,5-dibromo-N-[(4-methylphenyl)methyl]-N-propylthiophene-2-carboxamide (PubChem CID 78909790) has the molecular formula C16H17Br2NOS and a molecular weight of 431.19 g/mol. Its IUPAC name is 4,5-dibromo-N-[(4-methylphenyl)methyl]-N-propylthiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[(4-methylphenyl)methyl]-N-propylthiophene-2-carboxamide
PubChem CID78909790
Molecular FormulaC16H17Br2NOS
Molecular Weight431.19 g/mol
Exact Mass428.94
IUPAC Name4,5-dibromo-N-[(4-methylphenyl)methyl]-N-propylthiophene-2-carboxamide
SMILESCCCN(Cc1ccc(C)cc1)C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C16H17Br2NOS/c1-3-8-19(10-12-6-4-11(2)5-7-12)16(20)14-9-13(17)15(18)21-14/h4-7,9H,3,8,10H2,1-2H3
InChIKeyLBVFPFJIMFBMLU-UHFFFAOYSA-N
XLogP5.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.19
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-aminoethyl)-N-benzyl-4,5-dibromothiophene-2-carboxamide
CID 104859435
N-benzyl-4,5-dibromo-N-(2-chloroethyl)thiophene-2-carboxamide
CID 80538131
4,5-dibromo-N-[2-(methylamino)-2-oxoethyl]-N-propylthiophene-2-carboxamide
CID 78968180
4,5-dibromo-N-[(3,4-difluorophenyl)methyl]-N-ethylthiophene-2-carboxamide
CID 112725711
4,5-dibromo-N-[(4-hydroxyphenyl)methyl]-N-methylthiophene-2-carboxamide
CID 47180850
4,5-dibromo-N-propan-2-yl-N-propylthiophene-2-carboxamide
CID 80536635
4,5-dibromo-N-ethyl-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide
CID 112725701
5-bromo-N-(2-chloroethyl)-4-methyl-N-propylthiophene-2-carboxamide
CID 79996781
4,5-dibromo-N-[3-(diethylamino)propyl]-N-ethylthiophene-2-carboxamide
CID 102993490
4,5-dibromo-N-ethyl-N-(3-methylphenyl)thiophene-2-carboxamide
CID 113221701
4,5-dibromo-N-ethyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 32581945
(4,5-dibromothiophen-2-yl)-(4-propylphenyl)methanone
CID 80536800

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[(4-methylphenyl)methyl]-N-propylthiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[(4-methylphenyl)methyl]-N-propylthiophene-2-carboxamide (CID 78909790) is 4,5-dibromo-N-[(4-methylphenyl)methyl]-N-propylthiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[(4-methylphenyl)methyl]-N-propylthiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[(4-methylphenyl)methyl]-N-propylthiophene-2-carboxamide is CCCN(Cc1ccc(C)cc1)C(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-[(4-methylphenyl)methyl]-N-propylthiophene-2-carboxamide?
The InChIKey is LBVFPFJIMFBMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NOS/c1-3-8-19(10-12-6-4-11(2)5-7-12)16(20)14-9-13(17)15(18)21-14/h4-7,9H,3,8,10H2,1-2H3.
What are the key properties of 4,5-dibromo-N-[(4-methylphenyl)methyl]-N-propylthiophene-2-carboxamide?
4,5-dibromo-N-[(4-methylphenyl)methyl]-N-propylthiophene-2-carboxamide has a molecular weight of 431.19 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[(4-methylphenyl)methyl]-N-propylthiophene-2-carboxamide is sourced from PubChem (CID 78909790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).