N-[(5-bromothiophen-3-yl)methyl]-2,3,4-trimethoxy-N-methylbenzamide

C16H18BrNO4S — CID 60580019

IUPACN-[(5-bromothiophen-3-yl)methyl]-2,3,4-trimethoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)Cc2csc(Br)c2)c(OC)c1OC
InChIInChI=1S/C16H18BrNO4S/c1-18(8-10-7-13(17)23-9-10)16(19)11-5-6-12(20-2)15(22-4)14(11)21-3/h5-7,9H,8H2,1-4H3
InChIKeyAZYHBFDRZLDZJU-UHFFFAOYSA-N
MW400.29 g/mol
LogP3.81
Rot. Bonds6

About N-[(5-bromothiophen-3-yl)methyl]-2,3,4-trimethoxy-N-methylbenzamide

N-[(5-bromothiophen-3-yl)methyl]-2,3,4-trimethoxy-N-methylbenzamide (PubChem CID 60580019) has the molecular formula C16H18BrNO4S and a molecular weight of 400.29 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-2,3,4-trimethoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-2,3,4-trimethoxy-N-methylbenzamide
PubChem CID60580019
Molecular FormulaC16H18BrNO4S
Molecular Weight400.29 g/mol
Exact Mass399.01
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-2,3,4-trimethoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)Cc2csc(Br)c2)c(OC)c1OC
InChIInChI=1S/C16H18BrNO4S/c1-18(8-10-7-13(17)23-9-10)16(19)11-5-6-12(20-2)15(22-4)14(11)21-3/h5-7,9H,8H2,1-4H3
InChIKeyAZYHBFDRZLDZJU-UHFFFAOYSA-N
XLogP3.81
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-3-methoxy-N-methylthiophene-2-carboxamide
CID 78945902
5-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-methylthiophene-3-carboxamide
CID 60735666
2,3,4-trimethoxy-N-methyl-N-[(4-phenylphenyl)methyl]benzamide
CID 52571877
N-[(5-bromothiophen-3-yl)methyl]-4-methoxy-N-methylthiophene-2-carboxamide
CID 79467571
5-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-3-carboxamide
CID 60735669
5-bromo-N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylbenzamide
CID 65307667
N-[(5-bromothiophen-3-yl)methyl]-2,5-dichloro-N-methylbenzamide
CID 47389181
N-[(5-bromothiophen-3-yl)methyl]-3-methoxy-N-methylbenzamide
CID 54983997
2-amino-N-[(5-bromothiophen-3-yl)methyl]-N-methylpyridine-3-carboxamide
CID 62186650
2-(5-acetyl-2-methoxyphenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylacetamide
CID 86839469
N-(2-hydroxyethyl)-2,3,4-trimethoxy-N-methylbenzamide
CID 60652690
N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-5-sulfanylbenzamide
CID 107025971

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2,3,4-trimethoxy-N-methylbenzamide?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2,3,4-trimethoxy-N-methylbenzamide (CID 60580019) is N-[(5-bromothiophen-3-yl)methyl]-2,3,4-trimethoxy-N-methylbenzamide.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-2,3,4-trimethoxy-N-methylbenzamide?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-2,3,4-trimethoxy-N-methylbenzamide is COc1ccc(C(=O)N(C)Cc2csc(Br)c2)c(OC)c1OC.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-2,3,4-trimethoxy-N-methylbenzamide?
The InChIKey is AZYHBFDRZLDZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO4S/c1-18(8-10-7-13(17)23-9-10)16(19)11-5-6-12(20-2)15(22-4)14(11)21-3/h5-7,9H,8H2,1-4H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-2,3,4-trimethoxy-N-methylbenzamide?
N-[(5-bromothiophen-3-yl)methyl]-2,3,4-trimethoxy-N-methylbenzamide has a molecular weight of 400.29 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-2,3,4-trimethoxy-N-methylbenzamide is sourced from PubChem (CID 60580019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).