2-[(1S,2R,5S,6S)-6-amino-2,5-dimethylcyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine

C20H21Cl2N3OS — CID 170644875

About 2-[(1S,2R,5S,6S)-6-amino-2,5-dimethylcyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine

2-[(1S,2R,5S,6S)-6-amino-2,5-dimethylcyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine (PubChem CID 170644875) has the molecular formula C20H21Cl2N3OS and a molecular weight of 422.38 g/mol. Its IUPAC name is 2-[(1S,2R,5S,6S)-6-amino-2,5-dimethylcyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 2-[(1S,2R,5S,6S)-6-amino-2,5-dimethylcyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
• PubChem CID: 170644875
• Molecular Formula: C20H21Cl2N3OS
• Molecular Weight: 422.38 g/mol
• Exact Mass: 421.08
• IUPAC Name: 2-[(1S,2R,5S,6S)-6-amino-2,5-dimethylcyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
• SMILES: C[C@@H]1C=C[C@H](C)[C@H](N)[C@H]1c1sc2c(NCc3ccco3)cc(Cl)nc2c1Cl
• InChI: InChI=1S/C20H21Cl2N3OS/c1-10-5-6-11(2)17(23)15(10)20-16(22)18-19(27-20)13(8-14(21)25-18)24-9-12-4-3-7-26-12/h3-8,10-11,15,17H,9,23H2,1-2H3,(H,24,25)/t10-,11+,15+,17+/m1/s1
• InChIKey: FTNVGELMSMQNLF-XSAQDOAFSA-N
• XLogP: 6.06
• TPSA: 64.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.38
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(1S,2R,5S,6S)-6-amino-2,5-dimethylcyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?

The IUPAC name of 2-[(1S,2R,5S,6S)-6-amino-2,5-dimethylcyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine (CID 170644875) is 2-[(1S,2R,5S,6S)-6-amino-2,5-dimethylcyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine.

What is the SMILES notation for 2-[(1S,2R,5S,6S)-6-amino-2,5-dimethylcyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?

The canonical SMILES for 2-[(1S,2R,5S,6S)-6-amino-2,5-dimethylcyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine is C[C@@H]1C=C[C@H](C)[C@H](N)[C@H]1c1sc2c(NCc3ccco3)cc(Cl)nc2c1Cl.

What is the InChIKey of 2-[(1S,2R,5S,6S)-6-amino-2,5-dimethylcyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?

The InChIKey is FTNVGELMSMQNLF-XSAQDOAFSA-N. The full InChI is InChI=1S/C20H21Cl2N3OS/c1-10-5-6-11(2)17(23)15(10)20-16(22)18-19(27-20)13(8-14(21)25-18)24-9-12-4-3-7-26-12/h3-8,10-11,15,17H,9,23H2,1-2H3,(H,24,25)/t10-,11+,15+,17+/m1/s1.

What are the key properties of 2-[(1S,2R,5S,6S)-6-amino-2,5-dimethylcyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine?

2-[(1S,2R,5S,6S)-6-amino-2,5-dimethylcyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine has a molecular weight of 422.38 g/mol, XLogP of 6.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2R,5S,6S)-6-amino-2,5-dimethylcyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 170644875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).