1-(4-bromo-5-chlorothiophen-2-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine

C13H13BrClNS2 — CID 102828194

IUPAC1-(4-bromo-5-chlorothiophen-2-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
SMILESCNC(c1cc(Br)c(Cl)s1)c1cc2c(s1)CCC2
InChIInChI=1S/C13H13BrClNS2/c1-16-12(11-6-8(14)13(15)18-11)10-5-7-3-2-4-9(7)17-10/h5-6,12,16H,2-4H2,1H3
InChIKeyQWHJWOOIZCFLFD-UHFFFAOYSA-N
MW362.75 g/mol
LogP5.02
Rot. Bonds3

About 1-(4-bromo-5-chlorothiophen-2-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine

1-(4-bromo-5-chlorothiophen-2-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine (PubChem CID 102828194) has the molecular formula C13H13BrClNS2 and a molecular weight of 362.75 g/mol. Its IUPAC name is 1-(4-bromo-5-chlorothiophen-2-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-bromo-5-chlorothiophen-2-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
PubChem CID102828194
Molecular FormulaC13H13BrClNS2
Molecular Weight362.75 g/mol
Exact Mass360.94
IUPAC Name1-(4-bromo-5-chlorothiophen-2-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
SMILESCNC(c1cc(Br)c(Cl)s1)c1cc2c(s1)CCC2
InChIInChI=1S/C13H13BrClNS2/c1-16-12(11-6-8(14)13(15)18-11)10-5-7-3-2-4-9(7)17-10/h5-6,12,16H,2-4H2,1H3
InChIKeyQWHJWOOIZCFLFD-UHFFFAOYSA-N
XLogP5.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.75
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4,5-dibromothiophen-2-yl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 80533140
1-(5-chlorothiophen-2-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
CID 43485370
1-(2,5-dichlorothiophen-3-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
CID 43486730
1-(2,5-dibromothiophen-3-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
CID 43486870
1-(3-bromo-5-methylthiophen-2-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 65279137
1-(5-bromo-2-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
CID 105011696
1-(3-chlorothiophen-2-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 80528884
1-(4-bromo-5-chlorothiophen-2-yl)-N-methylethanamine
CID 102828282
1-(4-bromo-5-chlorothiophen-2-yl)-1-(3,5-dichlorophenyl)-N-methylmethanamine
CID 102828344
1-(cyclohepten-1-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
CID 62078546
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methyl-1-thiophen-3-ylmethanamine
CID 104988236
1-(5-chloro-2-methoxyphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
CID 104545915

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-chlorothiophen-2-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(4-bromo-5-chlorothiophen-2-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine (CID 102828194) is 1-(4-bromo-5-chlorothiophen-2-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-bromo-5-chlorothiophen-2-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(4-bromo-5-chlorothiophen-2-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine is CNC(c1cc(Br)c(Cl)s1)c1cc2c(s1)CCC2.
What is the InChIKey of 1-(4-bromo-5-chlorothiophen-2-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine?
The InChIKey is QWHJWOOIZCFLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNS2/c1-16-12(11-6-8(14)13(15)18-11)10-5-7-3-2-4-9(7)17-10/h5-6,12,16H,2-4H2,1H3.
What are the key properties of 1-(4-bromo-5-chlorothiophen-2-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine?
1-(4-bromo-5-chlorothiophen-2-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine has a molecular weight of 362.75 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-chlorothiophen-2-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine is sourced from PubChem (CID 102828194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).