5-amino-N-phenylcyclohexene-1-carboxamide;5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine

C26H27ClN4OS2 — CID 170644616

About 5-amino-N-phenylcyclohexene-1-carboxamide;5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine

5-amino-N-phenylcyclohexene-1-carboxamide;5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine (PubChem CID 170644616) has the molecular formula C26H27ClN4OS2 and a molecular weight of 511.12 g/mol. Its IUPAC name is 5-amino-N-phenylcyclohexene-1-carboxamide;5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 5-amino-N-phenylcyclohexene-1-carboxamide;5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
• PubChem CID: 170644616
• Molecular Formula: C26H27ClN4OS2
• Molecular Weight: 511.12 g/mol
• Exact Mass: 510.13
• IUPAC Name: 5-amino-N-phenylcyclohexene-1-carboxamide;5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
• SMILES: Cc1csc2c(NCc3cccs3)cc(Cl)nc12.NC1CCC=C(C(=O)Nc2ccccc2)C1
• InChI: InChI=1S/C13H11ClN2S2.C13H16N2O/c1-8-7-18-13-10(5-11(14)16-12(8)13)15-6-9-3-2-4-17-9;14-11-6-4-5-10(9-11)13(16)15-12-7-2-1-3-8-12/h2-5,7H,6H2,1H3,(H,15,16);1-3,5,7-8,11H,4,6,9,14H2,(H,15,16)
• InChIKey: LGTUWZRGVYEASL-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 80.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.12
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-phenylcyclohexene-1-carboxamide;5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?

The IUPAC name of 5-amino-N-phenylcyclohexene-1-carboxamide;5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine (CID 170644616) is 5-amino-N-phenylcyclohexene-1-carboxamide;5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine.

What is the SMILES notation for 5-amino-N-phenylcyclohexene-1-carboxamide;5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?

The canonical SMILES for 5-amino-N-phenylcyclohexene-1-carboxamide;5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine is Cc1csc2c(NCc3cccs3)cc(Cl)nc12.NC1CCC=C(C(=O)Nc2ccccc2)C1.

What is the InChIKey of 5-amino-N-phenylcyclohexene-1-carboxamide;5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?

The InChIKey is LGTUWZRGVYEASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2S2.C13H16N2O/c1-8-7-18-13-10(5-11(14)16-12(8)13)15-6-9-3-2-4-17-9;14-11-6-4-5-10(9-11)13(16)15-12-7-2-1-3-8-12/h2-5,7H,6H2,1H3,(H,15,16);1-3,5,7-8,11H,4,6,9,14H2,(H,15,16).

What are the key properties of 5-amino-N-phenylcyclohexene-1-carboxamide;5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?

5-amino-N-phenylcyclohexene-1-carboxamide;5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine has a molecular weight of 511.12 g/mol, XLogP of 6.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-phenylcyclohexene-1-carboxamide;5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 170644616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).