4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,5-dimethoxybenzamide

C16H17BrClNO3S — CID 26708054

IUPAC4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,5-dimethoxybenzamide
SMILESCCN(Cc1ccc(Cl)s1)C(=O)c1cc(OC)c(Br)c(OC)c1
InChIInChI=1S/C16H17BrClNO3S/c1-4-19(9-11-5-6-14(18)23-11)16(20)10-7-12(21-2)15(17)13(8-10)22-3/h5-8H,4,9H2,1-3H3
InChIKeyJHNYNHXFFAJBEB-UHFFFAOYSA-N
MW418.74 g/mol
LogP4.84
Rot. Bonds6

About 4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,5-dimethoxybenzamide

4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,5-dimethoxybenzamide (PubChem CID 26708054) has the molecular formula C16H17BrClNO3S and a molecular weight of 418.74 g/mol. Its IUPAC name is 4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,5-dimethoxybenzamide.

Molecular Properties

Compound Name4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,5-dimethoxybenzamide
PubChem CID26708054
Molecular FormulaC16H17BrClNO3S
Molecular Weight418.74 g/mol
Exact Mass416.98
IUPAC Name4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,5-dimethoxybenzamide
SMILESCCN(Cc1ccc(Cl)s1)C(=O)c1cc(OC)c(Br)c(OC)c1
InChIInChI=1S/C16H17BrClNO3S/c1-4-19(9-11-5-6-14(18)23-11)16(20)10-7-12(21-2)15(17)13(8-10)22-3/h5-8H,4,9H2,1-3H3
InChIKeyJHNYNHXFFAJBEB-UHFFFAOYSA-N
XLogP4.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.74
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,5-dimethoxybenzamide?
The IUPAC name of 4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,5-dimethoxybenzamide (CID 26708054) is 4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,5-dimethoxybenzamide.
What is the SMILES notation for 4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,5-dimethoxybenzamide?
The canonical SMILES for 4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,5-dimethoxybenzamide is CCN(Cc1ccc(Cl)s1)C(=O)c1cc(OC)c(Br)c(OC)c1.
What is the InChIKey of 4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,5-dimethoxybenzamide?
The InChIKey is JHNYNHXFFAJBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO3S/c1-4-19(9-11-5-6-14(18)23-11)16(20)10-7-12(21-2)15(17)13(8-10)22-3/h5-8H,4,9H2,1-3H3.
What are the key properties of 4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,5-dimethoxybenzamide?
4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,5-dimethoxybenzamide has a molecular weight of 418.74 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,5-dimethoxybenzamide is sourced from PubChem (CID 26708054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).