2-amino-4-[2-(2-bromo-3,4,5-trimethoxyphenyl)ethyl]thiophene-3-carbonitrile

C16H17BrN2O3S — CID 10644477

IUPAC2-amino-4-[2-(2-bromo-3,4,5-trimethoxyphenyl)ethyl]thiophene-3-carbonitrile
SMILESCOc1cc(CCc2csc(N)c2C#N)c(Br)c(OC)c1OC
InChIInChI=1S/C16H17BrN2O3S/c1-20-12-6-9(13(17)15(22-3)14(12)21-2)4-5-10-8-23-16(19)11(10)7-18/h6,8H,4-5,19H2,1-3H3
InChIKeyMIXYAEJWTSCKGU-UHFFFAOYSA-N
MW397.29 g/mol
LogP3.78
Rot. Bonds6

About 2-amino-4-[2-(2-bromo-3,4,5-trimethoxyphenyl)ethyl]thiophene-3-carbonitrile

2-amino-4-[2-(2-bromo-3,4,5-trimethoxyphenyl)ethyl]thiophene-3-carbonitrile (PubChem CID 10644477) has the molecular formula C16H17BrN2O3S and a molecular weight of 397.29 g/mol. Its IUPAC name is 2-amino-4-[2-(2-bromo-3,4,5-trimethoxyphenyl)ethyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[2-(2-bromo-3,4,5-trimethoxyphenyl)ethyl]thiophene-3-carbonitrile
PubChem CID10644477
Molecular FormulaC16H17BrN2O3S
Molecular Weight397.29 g/mol
Exact Mass396.01
IUPAC Name2-amino-4-[2-(2-bromo-3,4,5-trimethoxyphenyl)ethyl]thiophene-3-carbonitrile
SMILESCOc1cc(CCc2csc(N)c2C#N)c(Br)c(OC)c1OC
InChIInChI=1S/C16H17BrN2O3S/c1-20-12-6-9(13(17)15(22-3)14(12)21-2)4-5-10-8-23-16(19)11(10)7-18/h6,8H,4-5,19H2,1-3H3
InChIKeyMIXYAEJWTSCKGU-UHFFFAOYSA-N
XLogP3.78
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-methoxythiophene-3-carbonitrile
CID 22902760
2-(4-bromo-2,3,5-trimethoxyphenyl)ethanamine
CID 162461406
3,4,5-trimethoxybenzene-1,2-dicarbonitrile
CID 162965127
5-bromo-2,3-dimethoxy-6-methylbenzonitrile
CID 117393170
2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
CID 54857282
2-amino-6-bromo-3-methoxybenzonitrile
CID 82013372
3,4-dimethoxythiophen-2-amine
CID 88979037
4-amino-2-(cyanomethyl)-6-methoxybenzonitrile
CID 171012920
6-amino-2-cyclobutyloxy-3,4-dimethoxybenzonitrile
CID 18470654
2-amino-4-butoxythiophene-3-carbonitrile
CID 102447325
2-(6-bromo-2,3,4-trimethoxyphenyl)acetonitrile
CID 84813475
2-(5-bromo-2,3-dimethoxyphenyl)acetonitrile
CID 10400157

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(2-bromo-3,4,5-trimethoxyphenyl)ethyl]thiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[2-(2-bromo-3,4,5-trimethoxyphenyl)ethyl]thiophene-3-carbonitrile (CID 10644477) is 2-amino-4-[2-(2-bromo-3,4,5-trimethoxyphenyl)ethyl]thiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[2-(2-bromo-3,4,5-trimethoxyphenyl)ethyl]thiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[2-(2-bromo-3,4,5-trimethoxyphenyl)ethyl]thiophene-3-carbonitrile is COc1cc(CCc2csc(N)c2C#N)c(Br)c(OC)c1OC.
What is the InChIKey of 2-amino-4-[2-(2-bromo-3,4,5-trimethoxyphenyl)ethyl]thiophene-3-carbonitrile?
The InChIKey is MIXYAEJWTSCKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3S/c1-20-12-6-9(13(17)15(22-3)14(12)21-2)4-5-10-8-23-16(19)11(10)7-18/h6,8H,4-5,19H2,1-3H3.
What are the key properties of 2-amino-4-[2-(2-bromo-3,4,5-trimethoxyphenyl)ethyl]thiophene-3-carbonitrile?
2-amino-4-[2-(2-bromo-3,4,5-trimethoxyphenyl)ethyl]thiophene-3-carbonitrile has a molecular weight of 397.29 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(2-bromo-3,4,5-trimethoxyphenyl)ethyl]thiophene-3-carbonitrile is sourced from PubChem (CID 10644477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).