2-(4-bromo-5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine

C13H20BrClN2S2 — CID 107454245

IUPAC2-(4-bromo-5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
SMILESCC1(C)CCN(C(CN)c2cc(Br)c(Cl)s2)CCS1
InChIInChI=1S/C13H20BrClN2S2/c1-13(2)3-4-17(5-6-18-13)10(8-16)11-7-9(14)12(15)19-11/h7,10H,3-6,8,16H2,1-2H3
InChIKeyXHWRBMYNSVLKHG-UHFFFAOYSA-N
MW383.81 g/mol
LogP4.38
Rot. Bonds3

About 2-(4-bromo-5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine

2-(4-bromo-5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine (PubChem CID 107454245) has the molecular formula C13H20BrClN2S2 and a molecular weight of 383.81 g/mol. Its IUPAC name is 2-(4-bromo-5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
PubChem CID107454245
Molecular FormulaC13H20BrClN2S2
Molecular Weight383.81 g/mol
Exact Mass381.99
IUPAC Name2-(4-bromo-5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
SMILESCC1(C)CCN(C(CN)c2cc(Br)c(Cl)s2)CCS1
InChIInChI=1S/C13H20BrClN2S2/c1-13(2)3-4-17(5-6-18-13)10(8-16)11-7-9(14)12(15)19-11/h7,10H,3-6,8,16H2,1-2H3
InChIKeyXHWRBMYNSVLKHG-UHFFFAOYSA-N
XLogP4.38
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-bromo-5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine with MolForge

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Related Compounds

2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-ethyl-4-methylpiperidin-1-yl)ethanamine
CID 102839181
2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylpiperazin-1-yl)ethanamine
CID 102838072
2-(4-bromo-5-chlorothiophen-2-yl)-2-(3,3-diethylpyrrolidin-1-yl)ethanamine
CID 102839732
2-(2-bromo-4-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454098
2-(4-bromo-5-chlorothiophen-2-yl)-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethanamine
CID 102840074
2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine
CID 102839158
2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-propylpiperidin-1-yl)ethanamine
CID 102839070
2-(4-chloro-2-fluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454238
2-(3-bromothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107453920
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylphenyl)ethanamine
CID 107454286
2-(4-bromo-5-chlorothiophen-2-yl)-2-(3-methylpiperidin-1-yl)ethanamine
CID 102838082
2-(4-bromo-5-chlorothiophen-2-yl)-2-(2,2,6-trimethylmorpholin-4-yl)ethanamine
CID 102838938

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine?
The IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine (CID 107454245) is 2-(4-bromo-5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine.
What is the SMILES notation for 2-(4-bromo-5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine?
The canonical SMILES for 2-(4-bromo-5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine is CC1(C)CCN(C(CN)c2cc(Br)c(Cl)s2)CCS1.
What is the InChIKey of 2-(4-bromo-5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine?
The InChIKey is XHWRBMYNSVLKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrClN2S2/c1-13(2)3-4-17(5-6-18-13)10(8-16)11-7-9(14)12(15)19-11/h7,10H,3-6,8,16H2,1-2H3.
What are the key properties of 2-(4-bromo-5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine?
2-(4-bromo-5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine has a molecular weight of 383.81 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine is sourced from PubChem (CID 107454245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).