methyl 3-[[2-[(2-bromophenyl)methyl-methylamino]acetyl]amino]thiophene-2-carboxylate

C16H17BrN2O3S — CID 24565660

IUPACmethyl 3-[[2-[(2-bromophenyl)methyl-methylamino]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN(C)Cc1ccccc1Br
InChIInChI=1S/C16H17BrN2O3S/c1-19(9-11-5-3-4-6-12(11)17)10-14(20)18-13-7-8-23-15(13)16(21)22-2/h3-8H,9-10H2,1-2H3,(H,18,20)
InChIKeyQQBMOJZQSYURJO-UHFFFAOYSA-N
MW397.29 g/mol
LogP3.37
Rot. Bonds6

About methyl 3-[[2-[(2-bromophenyl)methyl-methylamino]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[(2-bromophenyl)methyl-methylamino]acetyl]amino]thiophene-2-carboxylate (PubChem CID 24565660) has the molecular formula C16H17BrN2O3S and a molecular weight of 397.29 g/mol. Its IUPAC name is methyl 3-[[2-[(2-bromophenyl)methyl-methylamino]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[(2-bromophenyl)methyl-methylamino]acetyl]amino]thiophene-2-carboxylate
PubChem CID24565660
Molecular FormulaC16H17BrN2O3S
Molecular Weight397.29 g/mol
Exact Mass396.01
IUPAC Namemethyl 3-[[2-[(2-bromophenyl)methyl-methylamino]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN(C)Cc1ccccc1Br
InChIInChI=1S/C16H17BrN2O3S/c1-19(9-11-5-3-4-6-12(11)17)10-14(20)18-13-7-8-23-15(13)16(21)22-2/h3-8H,9-10H2,1-2H3,(H,18,20)
InChIKeyQQBMOJZQSYURJO-UHFFFAOYSA-N
XLogP3.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate
CID 46808882
methyl 3-[[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate
CID 38344560
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(2-bromophenyl)methyl-methylamino]acetamide
CID 24565661
2-[(2-bromophenyl)methyl-methylamino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 27204672
2-[(2-bromophenyl)methyl-methylamino]-N-(2,3-dimethylphenyl)acetamide
CID 27204661
N-(2-bromo-4-methylphenyl)-2-[(2-bromophenyl)methyl-methylamino]acetamide
CID 27204786
2-[(2-bromophenyl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 26600898
2-[(2-bromophenyl)methyl-methylamino]-N-(2-chloro-3-pyridinyl)acetamide
CID 8554679
methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate
CID 69190095
methyl 3-[(2-pyridin-4-ylacetyl)amino]thiophene-2-carboxylate
CID 43623574
methyl 3-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate
CID 24566418
methyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate
CID 3421520

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(2-bromophenyl)methyl-methylamino]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[(2-bromophenyl)methyl-methylamino]acetyl]amino]thiophene-2-carboxylate (CID 24565660) is methyl 3-[[2-[(2-bromophenyl)methyl-methylamino]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[(2-bromophenyl)methyl-methylamino]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[(2-bromophenyl)methyl-methylamino]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CN(C)Cc1ccccc1Br.
What is the InChIKey of methyl 3-[[2-[(2-bromophenyl)methyl-methylamino]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is QQBMOJZQSYURJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3S/c1-19(9-11-5-3-4-6-12(11)17)10-14(20)18-13-7-8-23-15(13)16(21)22-2/h3-8H,9-10H2,1-2H3,(H,18,20).
What are the key properties of methyl 3-[[2-[(2-bromophenyl)methyl-methylamino]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[(2-bromophenyl)methyl-methylamino]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 397.29 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(2-bromophenyl)methyl-methylamino]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 24565660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).