N-[(5-bromothiophen-2-yl)methyl]-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide

C16H17BrClNO2S — CID 55512669

IUPACN-[(5-bromothiophen-2-yl)methyl]-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide
SMILESCOc1ccc(CCC(=O)N(C)Cc2ccc(Br)s2)cc1Cl
InChIInChI=1S/C16H17BrClNO2S/c1-19(10-12-5-7-15(17)22-12)16(20)8-4-11-3-6-14(21-2)13(18)9-11/h3,5-7,9H,4,8,10H2,1-2H3
InChIKeyISPRMBMVSBIMFG-UHFFFAOYSA-N
MW402.74 g/mol
LogP4.76
Rot. Bonds6

About N-[(5-bromothiophen-2-yl)methyl]-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide

N-[(5-bromothiophen-2-yl)methyl]-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide (PubChem CID 55512669) has the molecular formula C16H17BrClNO2S and a molecular weight of 402.74 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide
PubChem CID55512669
Molecular FormulaC16H17BrClNO2S
Molecular Weight402.74 g/mol
Exact Mass400.99
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide
SMILESCOc1ccc(CCC(=O)N(C)Cc2ccc(Br)s2)cc1Cl
InChIInChI=1S/C16H17BrClNO2S/c1-19(10-12-5-7-15(17)22-12)16(20)8-4-11-3-6-14(21-2)13(18)9-11/h3,5-7,9H,4,8,10H2,1-2H3
InChIKeyISPRMBMVSBIMFG-UHFFFAOYSA-N
XLogP4.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.74
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[3-(3-chloro-4-methoxyphenyl)propanoyl-methylamino]acetate
CID 60713044
N-[(5-bromothiophen-2-yl)methyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide
CID 55360454
methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoyl-methylamino]propanoate
CID 61031323
N-[(3,4-dichlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 112792441
N-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 51606705
5-bromo-N'-[3-(3-chloro-4-methoxyphenyl)propanoyl]thiophene-2-carbohydrazide
CID 55512069
N-[(5-bromothiophen-2-yl)methyl]-3-chloro-4-methoxy-N-methylbenzenesulfonamide
CID 37498744
N-[(5-bromothiophen-2-yl)methyl]-2-(2-methoxyphenoxy)-N-methylacetamide
CID 78792249
N-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194050
N-[(5-bromothiophen-2-yl)methyl]-N-methylcarbamoyl chloride
CID 115194760
3-(3-bromo-4-methoxyphenyl)-N-[(2-fluorophenyl)methyl]-N-methylpropanamide
CID 55574705
N-[(5-bromothiophen-2-yl)methyl]-2-(4-methoxyphenoxy)-N-methylacetamide
CID 78792233

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide (CID 55512669) is N-[(5-bromothiophen-2-yl)methyl]-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide is COc1ccc(CCC(=O)N(C)Cc2ccc(Br)s2)cc1Cl.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide?
The InChIKey is ISPRMBMVSBIMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO2S/c1-19(10-12-5-7-15(17)22-12)16(20)8-4-11-3-6-14(21-2)13(18)9-11/h3,5-7,9H,4,8,10H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide?
N-[(5-bromothiophen-2-yl)methyl]-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide has a molecular weight of 402.74 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide is sourced from PubChem (CID 55512669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).