2-[(1R,5S,6S)-6-amino-5-methoxycyclohex-3-en-1-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride

C19H20BrCl2N3OS2 — CID 170644129

About 2-[(1R,5S,6S)-6-amino-5-methoxycyclohex-3-en-1-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride

2-[(1R,5S,6S)-6-amino-5-methoxycyclohex-3-en-1-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride (PubChem CID 170644129) has the molecular formula C19H20BrCl2N3OS2 and a molecular weight of 521.33 g/mol. Its IUPAC name is 2-[(1R,5S,6S)-6-amino-5-methoxycyclohex-3-en-1-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride.

Molecular Properties

• Compound Name: 2-[(1R,5S,6S)-6-amino-5-methoxycyclohex-3-en-1-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride
• PubChem CID: 170644129
• Molecular Formula: C19H20BrCl2N3OS2
• Molecular Weight: 521.33 g/mol
• Exact Mass: 518.96
• IUPAC Name: 2-[(1R,5S,6S)-6-amino-5-methoxycyclohex-3-en-1-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride
• SMILES: CO[C@H]1C=CC[C@@H](c2sc3c(NCc4cccs4)cc(Cl)nc3c2Br)[C@@H]1N.Cl
• InChI: InChI=1S/C19H19BrClN3OS2.ClH/c1-25-13-6-2-5-11(16(13)22)18-15(20)17-19(27-18)12(8-14(21)24-17)23-9-10-4-3-7-26-10;/h2-4,6-8,11,13,16H,5,9,22H2,1H3,(H,23,24);1H/t11-,13+,16+;/m1./s1
• InChIKey: TZEHQDIOXBZFDV-YSNLIDHRSA-N
• XLogP: 6.19
• TPSA: 60.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.33
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S,6S)-6-amino-5-methoxycyclohex-3-en-1-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride?

The IUPAC name of 2-[(1R,5S,6S)-6-amino-5-methoxycyclohex-3-en-1-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride (CID 170644129) is 2-[(1R,5S,6S)-6-amino-5-methoxycyclohex-3-en-1-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride.

What is the SMILES notation for 2-[(1R,5S,6S)-6-amino-5-methoxycyclohex-3-en-1-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride?

The canonical SMILES for 2-[(1R,5S,6S)-6-amino-5-methoxycyclohex-3-en-1-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride is CO[C@H]1C=CC[C@@H](c2sc3c(NCc4cccs4)cc(Cl)nc3c2Br)[C@@H]1N.Cl.

What is the InChIKey of 2-[(1R,5S,6S)-6-amino-5-methoxycyclohex-3-en-1-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride?

The InChIKey is TZEHQDIOXBZFDV-YSNLIDHRSA-N. The full InChI is InChI=1S/C19H19BrClN3OS2.ClH/c1-25-13-6-2-5-11(16(13)22)18-15(20)17-19(27-18)12(8-14(21)24-17)23-9-10-4-3-7-26-10;/h2-4,6-8,11,13,16H,5,9,22H2,1H3,(H,23,24);1H/t11-,13+,16+;/m1./s1.

What are the key properties of 2-[(1R,5S,6S)-6-amino-5-methoxycyclohex-3-en-1-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride?

2-[(1R,5S,6S)-6-amino-5-methoxycyclohex-3-en-1-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride has a molecular weight of 521.33 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,5S,6S)-6-amino-5-methoxycyclohex-3-en-1-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride is sourced from PubChem (CID 170644129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).