1-benzothiophen-3-ylmethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride

C19H18ClN3O3S2 — CID 161043875

About 1-benzothiophen-3-ylmethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride

1-benzothiophen-3-ylmethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride (PubChem CID 161043875) has the molecular formula C19H18ClN3O3S2 and a molecular weight of 435.96 g/mol. Its IUPAC name is 1-benzothiophen-3-ylmethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-benzothiophen-3-ylmethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
• PubChem CID: 161043875
• Molecular Formula: C19H18ClN3O3S2
• Molecular Weight: 435.96 g/mol
• Exact Mass: 435.05
• IUPAC Name: 1-benzothiophen-3-ylmethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
• SMILES: Cl.NCc1csc2ccccc12.O=C(O)c1nc2sc3c(c2c(=O)[nH]1)CCC3
• InChI: InChI=1S/C10H8N2O3S.C9H9NS.ClH/c13-8-6-4-2-1-3-5(4)16-9(6)12-7(11-8)10(14)15;10-5-7-6-11-9-4-2-1-3-8(7)9;/h1-3H2,(H,14,15)(H,11,12,13);1-4,6H,5,10H2;1H
• InChIKey: XALDQXGMIOSAPH-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 109.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.96
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-ylmethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride?

The IUPAC name of 1-benzothiophen-3-ylmethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride (CID 161043875) is 1-benzothiophen-3-ylmethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-benzothiophen-3-ylmethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride?

The canonical SMILES for 1-benzothiophen-3-ylmethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride is Cl.NCc1csc2ccccc12.O=C(O)c1nc2sc3c(c2c(=O)[nH]1)CCC3.

What is the InChIKey of 1-benzothiophen-3-ylmethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride?

The InChIKey is XALDQXGMIOSAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3S.C9H9NS.ClH/c13-8-6-4-2-1-3-5(4)16-9(6)12-7(11-8)10(14)15;10-5-7-6-11-9-4-2-1-3-8(7)9;/h1-3H2,(H,14,15)(H,11,12,13);1-4,6H,5,10H2;1H.

What are the key properties of 1-benzothiophen-3-ylmethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride?

1-benzothiophen-3-ylmethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride has a molecular weight of 435.96 g/mol, XLogP of 3.95, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzothiophen-3-ylmethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride is sourced from PubChem (CID 161043875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).