5-bromo-N-[1-[1-(3-chlorophenyl)ethyl-methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide

C17H18BrClN2O2S — CID 55830507

IUPAC5-bromo-N-[1-[1-(3-chlorophenyl)ethyl-methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1ccc(Br)s1)C(=O)N(C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C17H18BrClN2O2S/c1-10(20-16(22)14-7-8-15(18)24-14)17(23)21(3)11(2)12-5-4-6-13(19)9-12/h4-11H,1-3H3,(H,20,22)
InChIKeyCELUERVCBBERSS-UHFFFAOYSA-N
MW429.77 g/mol
LogP4.50
Rot. Bonds5

About 5-bromo-N-[1-[1-(3-chlorophenyl)ethyl-methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide

5-bromo-N-[1-[1-(3-chlorophenyl)ethyl-methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 55830507) has the molecular formula C17H18BrClN2O2S and a molecular weight of 429.77 g/mol. Its IUPAC name is 5-bromo-N-[1-[1-(3-chlorophenyl)ethyl-methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-[1-(3-chlorophenyl)ethyl-methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID55830507
Molecular FormulaC17H18BrClN2O2S
Molecular Weight429.77 g/mol
Exact Mass428.00
IUPAC Name5-bromo-N-[1-[1-(3-chlorophenyl)ethyl-methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1ccc(Br)s1)C(=O)N(C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C17H18BrClN2O2S/c1-10(20-16(22)14-7-8-15(18)24-14)17(23)21(3)11(2)12-5-4-6-13(19)9-12/h4-11H,1-3H3,(H,20,22)
InChIKeyCELUERVCBBERSS-UHFFFAOYSA-N
XLogP4.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.77
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-[1-[methyl(4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55830189
(2R)-2-amino-N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-phenylacetamide
CID 61157254
(2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 93469731
5-bromo-N-[1-[4-(3-chlorobenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55823915
5-bromo-N-(3-oxobutan-2-yl)thiophene-2-carboxamide
CID 64997082
5-bromo-N-[1-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 17329824
1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea
CID 62979523
2-carbamothioyl-N-[1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 62984154
5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]thiophene-2-carboxamide
CID 60628969
1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-propan-2-ylthiourea
CID 115587742
N-[1-(3-chlorophenyl)ethyl]-3-(ethylamino)-N,2-dimethylpropanamide
CID 62852041
5-bromo-N-[(2S)-1-[cyclopropyl(2-hydroxyethyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 97061648

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[1-(3-chlorophenyl)ethyl-methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[1-[1-(3-chlorophenyl)ethyl-methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 55830507) is 5-bromo-N-[1-[1-(3-chlorophenyl)ethyl-methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-[1-(3-chlorophenyl)ethyl-methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[1-[1-(3-chlorophenyl)ethyl-methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide is CC(NC(=O)c1ccc(Br)s1)C(=O)N(C)C(C)c1cccc(Cl)c1.
What is the InChIKey of 5-bromo-N-[1-[1-(3-chlorophenyl)ethyl-methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is CELUERVCBBERSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN2O2S/c1-10(20-16(22)14-7-8-15(18)24-14)17(23)21(3)11(2)12-5-4-6-13(19)9-12/h4-11H,1-3H3,(H,20,22).
What are the key properties of 5-bromo-N-[1-[1-(3-chlorophenyl)ethyl-methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
5-bromo-N-[1-[1-(3-chlorophenyl)ethyl-methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 429.77 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[1-(3-chlorophenyl)ethyl-methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 55830507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).