methyl 2-[1-[2-amino-2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclohexyl]acetate

C15H21BrClNO2S — CID 80532193

IUPACmethyl 2-[1-[2-amino-2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclohexyl]acetate
SMILESCOC(=O)CC1(CC(N)c2cc(Cl)c(Br)s2)CCCCC1
InChIInChI=1S/C15H21BrClNO2S/c1-20-13(19)9-15(5-3-2-4-6-15)8-11(18)12-7-10(17)14(16)21-12/h7,11H,2-6,8-9,18H2,1H3
InChIKeyQRIMEXCHCHNICQ-UHFFFAOYSA-N
MW394.76 g/mol
LogP5.07
Rot. Bonds5

About methyl 2-[1-[2-amino-2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclohexyl]acetate

methyl 2-[1-[2-amino-2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclohexyl]acetate (PubChem CID 80532193) has the molecular formula C15H21BrClNO2S and a molecular weight of 394.76 g/mol. Its IUPAC name is methyl 2-[1-[2-amino-2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-amino-2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclohexyl]acetate
PubChem CID80532193
Molecular FormulaC15H21BrClNO2S
Molecular Weight394.76 g/mol
Exact Mass393.02
IUPAC Namemethyl 2-[1-[2-amino-2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclohexyl]acetate
SMILESCOC(=O)CC1(CC(N)c2cc(Cl)c(Br)s2)CCCCC1
InChIInChI=1S/C15H21BrClNO2S/c1-20-13(19)9-15(5-3-2-4-6-15)8-11(18)12-7-10(17)14(16)21-12/h7,11H,2-6,8-9,18H2,1H3
InChIKeyQRIMEXCHCHNICQ-UHFFFAOYSA-N
XLogP5.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.76
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-amino-2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[1-[2-amino-2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclohexyl]acetate (CID 80532193) is methyl 2-[1-[2-amino-2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[1-[2-amino-2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[1-[2-amino-2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclohexyl]acetate is COC(=O)CC1(CC(N)c2cc(Cl)c(Br)s2)CCCCC1.
What is the InChIKey of methyl 2-[1-[2-amino-2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclohexyl]acetate?
The InChIKey is QRIMEXCHCHNICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO2S/c1-20-13(19)9-15(5-3-2-4-6-15)8-11(18)12-7-10(17)14(16)21-12/h7,11H,2-6,8-9,18H2,1H3.
What are the key properties of methyl 2-[1-[2-amino-2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclohexyl]acetate?
methyl 2-[1-[2-amino-2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclohexyl]acetate has a molecular weight of 394.76 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-amino-2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclohexyl]acetate is sourced from PubChem (CID 80532193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).