methyl 2-[5-[(4-bromo-2,6-dimethylanilino)methyl]thiophen-2-yl]acetate

C16H18BrNO2S — CID 82887380

IUPACmethyl 2-[5-[(4-bromo-2,6-dimethylanilino)methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNc2c(C)cc(Br)cc2C)s1
InChIInChI=1S/C16H18BrNO2S/c1-10-6-12(17)7-11(2)16(10)18-9-14-5-4-13(21-14)8-15(19)20-3/h4-7,18H,8-9H2,1-3H3
InChIKeyAGKJUJWRXULANR-UHFFFAOYSA-N
MW368.30 g/mol
LogP4.46
Rot. Bonds5

About methyl 2-[5-[(4-bromo-2,6-dimethylanilino)methyl]thiophen-2-yl]acetate

methyl 2-[5-[(4-bromo-2,6-dimethylanilino)methyl]thiophen-2-yl]acetate (PubChem CID 82887380) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is methyl 2-[5-[(4-bromo-2,6-dimethylanilino)methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(4-bromo-2,6-dimethylanilino)methyl]thiophen-2-yl]acetate
PubChem CID82887380
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC Namemethyl 2-[5-[(4-bromo-2,6-dimethylanilino)methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNc2c(C)cc(Br)cc2C)s1
InChIInChI=1S/C16H18BrNO2S/c1-10-6-12(17)7-11(2)16(10)18-9-14-5-4-13(21-14)8-15(19)20-3/h4-7,18H,8-9H2,1-3H3
InChIKeyAGKJUJWRXULANR-UHFFFAOYSA-N
XLogP4.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[5-[(4-bromo-2,6-dichloroanilino)methyl]thiophen-2-yl]acetate
CID 82886699
methyl 2-[5-[(5-bromo-2-methoxyanilino)methyl]thiophen-2-yl]acetate
CID 82887609
methyl 2-[5-[[(5-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 82894584
methyl 2-[5-[(3,4-dichloroanilino)methyl]thiophen-2-yl]acetate
CID 82894984
methyl 2-[5-[(4-nitroanilino)methyl]thiophen-2-yl]acetate
CID 82886928
methyl 2-[5-[[(2-bromophenyl)methylamino]methyl]thiophen-2-yl]acetate
CID 82894798
methyl 2-[5-[(2-fluoroanilino)methyl]thiophen-2-yl]acetate
CID 82894694
methyl 2-[5-[(2-cyano-3-methylanilino)methyl]thiophen-2-yl]acetate
CID 107803587
methyl 2-[5-[(4-chloro-2-fluoroanilino)methyl]thiophen-2-yl]acetate
CID 82894934
methyl 2-[5-[(3-fluoro-2-methylanilino)methyl]thiophen-2-yl]acetate
CID 82894432
methyl 2-[5-[(2,3,5-trifluoroanilino)methyl]thiophen-2-yl]acetate
CID 82887799
2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]benzoic acid
CID 82886705

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(4-bromo-2,6-dimethylanilino)methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[(4-bromo-2,6-dimethylanilino)methyl]thiophen-2-yl]acetate (CID 82887380) is methyl 2-[5-[(4-bromo-2,6-dimethylanilino)methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(4-bromo-2,6-dimethylanilino)methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[(4-bromo-2,6-dimethylanilino)methyl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(CNc2c(C)cc(Br)cc2C)s1.
What is the InChIKey of methyl 2-[5-[(4-bromo-2,6-dimethylanilino)methyl]thiophen-2-yl]acetate?
The InChIKey is AGKJUJWRXULANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-10-6-12(17)7-11(2)16(10)18-9-14-5-4-13(21-14)8-15(19)20-3/h4-7,18H,8-9H2,1-3H3.
What are the key properties of methyl 2-[5-[(4-bromo-2,6-dimethylanilino)methyl]thiophen-2-yl]acetate?
methyl 2-[5-[(4-bromo-2,6-dimethylanilino)methyl]thiophen-2-yl]acetate has a molecular weight of 368.30 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(4-bromo-2,6-dimethylanilino)methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 82887380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).