tert-butyl-[[(2S,3R)-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butan-2-yl]amino]-oxidosulfanium

C21H28ClN3O2S2 — CID 175723577

About tert-butyl-[[(2S,3R)-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butan-2-yl]amino]-oxidosulfanium

tert-butyl-[[(2S,3R)-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butan-2-yl]amino]-oxidosulfanium (PubChem CID 175723577) has the molecular formula C21H28ClN3O2S2 and a molecular weight of 454.06 g/mol. Its IUPAC name is tert-butyl-[[(2S,3R)-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butan-2-yl]amino]-oxidosulfanium.

Molecular Properties

• Compound Name: tert-butyl-[[(2S,3R)-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butan-2-yl]amino]-oxidosulfanium
• PubChem CID: 175723577
• Molecular Formula: C21H28ClN3O2S2
• Molecular Weight: 454.06 g/mol
• Exact Mass: 453.13
• IUPAC Name: tert-butyl-[[(2S,3R)-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butan-2-yl]amino]-oxidosulfanium
• SMILES: Cc1c([C@H](C)[C@H](C)N[S+]([O-])C(C)(C)C)sc2c(NCc3ccco3)cc(Cl)nc12
• InChI: InChI=1S/C21H28ClN3O2S2/c1-12(14(3)25-29(26)21(4,5)6)19-13(2)18-20(28-19)16(10-17(22)24-18)23-11-15-8-7-9-27-15/h7-10,12,14,25H,11H2,1-6H3,(H,23,24)/t12-,14+,29?/m1/s1
• InChIKey: VENRCPVZKHGTSR-HCZCFSJOSA-N
• XLogP: 6.01
• TPSA: 73.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.06
LogP ≤ 5	6.01
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': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2S,3R)-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butan-2-yl]amino]-oxidosulfanium?

The IUPAC name of tert-butyl-[[(2S,3R)-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butan-2-yl]amino]-oxidosulfanium (CID 175723577) is tert-butyl-[[(2S,3R)-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butan-2-yl]amino]-oxidosulfanium.

What is the SMILES notation for tert-butyl-[[(2S,3R)-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butan-2-yl]amino]-oxidosulfanium?

The canonical SMILES for tert-butyl-[[(2S,3R)-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butan-2-yl]amino]-oxidosulfanium is Cc1c([C@H](C)[C@H](C)N[S+]([O-])C(C)(C)C)sc2c(NCc3ccco3)cc(Cl)nc12.

What is the InChIKey of tert-butyl-[[(2S,3R)-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butan-2-yl]amino]-oxidosulfanium?

The InChIKey is VENRCPVZKHGTSR-HCZCFSJOSA-N. The full InChI is InChI=1S/C21H28ClN3O2S2/c1-12(14(3)25-29(26)21(4,5)6)19-13(2)18-20(28-19)16(10-17(22)24-18)23-11-15-8-7-9-27-15/h7-10,12,14,25H,11H2,1-6H3,(H,23,24)/t12-,14+,29?/m1/s1.

What are the key properties of tert-butyl-[[(2S,3R)-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butan-2-yl]amino]-oxidosulfanium?

tert-butyl-[[(2S,3R)-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butan-2-yl]amino]-oxidosulfanium has a molecular weight of 454.06 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[(2S,3R)-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butan-2-yl]amino]-oxidosulfanium is sourced from PubChem (CID 175723577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).