2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C16H23BrN2S — CID 82011609

IUPAC2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESBrc1cc2c(s1)CCCC2NCC1CCN(C2CC2)C1
InChIInChI=1S/C16H23BrN2S/c17-16-8-13-14(2-1-3-15(13)20-16)18-9-11-6-7-19(10-11)12-4-5-12/h8,11-12,14,18H,1-7,9-10H2
InChIKeyJHOXLSSEALLSGD-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.96
Rot. Bonds4

About 2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82011609) has the molecular formula C16H23BrN2S and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82011609
Molecular FormulaC16H23BrN2S
Molecular Weight355.35 g/mol
Exact Mass354.08
IUPAC Name2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESBrc1cc2c(s1)CCCC2NCC1CCN(C2CC2)C1
InChIInChI=1S/C16H23BrN2S/c17-16-8-13-14(2-1-3-15(13)20-16)18-9-11-6-7-19(10-11)12-4-5-12/h8,11-12,14,18H,1-7,9-10H2
InChIKeyJHOXLSSEALLSGD-UHFFFAOYSA-N
XLogP3.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841611
2-bromo-N-[4-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82010903
2-bromo-N-[2-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82011038
2-bromo-N-[2-(3,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82011512
2-bromo-N-[3-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82011889
2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82012278
2-bromo-N-[2-(2-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686456
2-bromo-N-[1-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686554
2-bromo-N-[2-(3-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686670
2-bromo-N-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687022
2-bromo-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687104
2-bromo-N-[1-(3-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687148

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82011609) is 2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Brc1cc2c(s1)CCCC2NCC1CCN(C2CC2)C1.
What is the InChIKey of 2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is JHOXLSSEALLSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2S/c17-16-8-13-14(2-1-3-15(13)20-16)18-9-11-6-7-19(10-11)12-4-5-12/h8,11-12,14,18H,1-7,9-10H2.
What are the key properties of 2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 355.35 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82011609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).