3-amino-5-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylbenzamide

C16H17BrN2OS — CID 107872496

IUPAC3-amino-5-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylbenzamide
SMILESCc1c(N)cc(Br)cc1C(=O)NCc1cc2c(s1)CCC2
InChIInChI=1S/C16H17BrN2OS/c1-9-13(6-11(17)7-14(9)18)16(20)19-8-12-5-10-3-2-4-15(10)21-12/h5-7H,2-4,8,18H2,1H3,(H,19,20)
InChIKeyHSDKJXWKBSTGOC-UHFFFAOYSA-N
MW365.30 g/mol
LogP3.82
Rot. Bonds3

About 3-amino-5-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylbenzamide

3-amino-5-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylbenzamide (PubChem CID 107872496) has the molecular formula C16H17BrN2OS and a molecular weight of 365.30 g/mol. Its IUPAC name is 3-amino-5-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylbenzamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylbenzamide
PubChem CID107872496
Molecular FormulaC16H17BrN2OS
Molecular Weight365.30 g/mol
Exact Mass364.02
IUPAC Name3-amino-5-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylbenzamide
SMILESCc1c(N)cc(Br)cc1C(=O)NCc1cc2c(s1)CCC2
InChIInChI=1S/C16H17BrN2OS/c1-9-13(6-11(17)7-14(9)18)16(20)19-8-12-5-10-3-2-4-15(10)21-12/h5-7H,2-4,8,18H2,1H3,(H,19,20)
InChIKeyHSDKJXWKBSTGOC-UHFFFAOYSA-N
XLogP3.82
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-amino-5-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylbenzamide 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

2-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)benzamide
CID 61207570
2,4-dibromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)benzamide
CID 107952210
5-bromo-2-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 62000467
2-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylpropanamide
CID 61265462
4-amino-3,5-dichloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)benzamide
CID 82812054
4-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-ethylpyrazole-3-carboxamide
CID 65358158
3-amino-5-bromo-2-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 107872948
4-(aminomethyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)benzamide
CID 61208774
3-amino-5-bromo-2-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide
CID 114011349
3-amino-5-bromo-N-(2-methoxyethyl)-2-methylbenzamide
CID 107871969
(2S)-2-amino-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-methylpentanamide
CID 61208957
2-[2-(aminomethyl)phenyl]-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)acetamide
CID 81312193

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylbenzamide?
The IUPAC name of 3-amino-5-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylbenzamide (CID 107872496) is 3-amino-5-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylbenzamide.
What is the SMILES notation for 3-amino-5-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylbenzamide?
The canonical SMILES for 3-amino-5-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylbenzamide is Cc1c(N)cc(Br)cc1C(=O)NCc1cc2c(s1)CCC2.
What is the InChIKey of 3-amino-5-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylbenzamide?
The InChIKey is HSDKJXWKBSTGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2OS/c1-9-13(6-11(17)7-14(9)18)16(20)19-8-12-5-10-3-2-4-15(10)21-12/h5-7H,2-4,8,18H2,1H3,(H,19,20).
What are the key properties of 3-amino-5-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylbenzamide?
3-amino-5-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylbenzamide has a molecular weight of 365.30 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylbenzamide is sourced from PubChem (CID 107872496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).