N-[2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethyl]propan-1-amine

C17H20BrNS2 — CID 105139620

IUPACN-[2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1sccc1Br)C1CSc2ccccc21
InChIInChI=1S/C17H20BrNS2/c1-2-8-19-15(10-17-14(18)7-9-20-17)13-11-21-16-6-4-3-5-12(13)16/h3-7,9,13,15,19H,2,8,10-11H2,1H3
InChIKeyDTZWHDDQWIJOLO-UHFFFAOYSA-N
MW382.39 g/mol
LogP5.31
Rot. Bonds6

About N-[2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethyl]propan-1-amine

N-[2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethyl]propan-1-amine (PubChem CID 105139620) has the molecular formula C17H20BrNS2 and a molecular weight of 382.39 g/mol. Its IUPAC name is N-[2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethyl]propan-1-amine
PubChem CID105139620
Molecular FormulaC17H20BrNS2
Molecular Weight382.39 g/mol
Exact Mass381.02
IUPAC NameN-[2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1sccc1Br)C1CSc2ccccc21
InChIInChI=1S/C17H20BrNS2/c1-2-8-19-15(10-17-14(18)7-9-20-17)13-11-21-16-6-4-3-5-12(13)16/h3-7,9,13,15,19H,2,8,10-11H2,1H3
InChIKeyDTZWHDDQWIJOLO-UHFFFAOYSA-N
XLogP5.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.39
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethyl]propan-1-amine with MolForge

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Related Compounds

N-[2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1H-inden-2-yl)ethyl]propan-1-amine
CID 65412289
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 105150379
N-[1-(2,3-dihydro-1-benzothiophen-3-yl)-2-propoxyethyl]propan-1-amine
CID 105165478
3-cyclopropyl-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-propylpropan-1-amine
CID 105157909
N-[2-(3-bromothiophen-2-yl)-1-(4-propan-2-ylcyclohexyl)ethyl]propan-1-amine
CID 65424583
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine
CID 105181597
N-[2-(3-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 65352896
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethyl-2-thiophen-3-ylethanamine
CID 105137509
N-[2,3-dihydro-1-benzothiophen-3-yl-(2-methylphenyl)methyl]propan-1-amine
CID 105094887
N-[2,3-dihydro-1-benzothiophen-3-yl(furan-2-yl)methyl]propan-1-amine
CID 105147042
N-[2,3-dihydro-1-benzothiophen-3-yl-(4-fluorophenyl)methyl]propan-1-amine
CID 105088283
2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethylethanamine
CID 105181172

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethyl]propan-1-amine (CID 105139620) is N-[2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethyl]propan-1-amine is CCCNC(Cc1sccc1Br)C1CSc2ccccc21.
What is the InChIKey of N-[2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethyl]propan-1-amine?
The InChIKey is DTZWHDDQWIJOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNS2/c1-2-8-19-15(10-17-14(18)7-9-20-17)13-11-21-16-6-4-3-5-12(13)16/h3-7,9,13,15,19H,2,8,10-11H2,1H3.
What are the key properties of N-[2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethyl]propan-1-amine?
N-[2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethyl]propan-1-amine has a molecular weight of 382.39 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 105139620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).