tert-butyl N-(furan-2-ylmethyl)-N-[6-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-c][1,2]thiazol-3-yl]carbamate

C23H31N3O6S2 — CID 170316533

About tert-butyl N-(furan-2-ylmethyl)-N-[6-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-c][1,2]thiazol-3-yl]carbamate

tert-butyl N-(furan-2-ylmethyl)-N-[6-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-c][1,2]thiazol-3-yl]carbamate (PubChem CID 170316533) has the molecular formula C23H31N3O6S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is tert-butyl N-(furan-2-ylmethyl)-N-[6-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-c][1,2]thiazol-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(furan-2-ylmethyl)-N-[6-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-c][1,2]thiazol-3-yl]carbamate
• PubChem CID: 170316533
• Molecular Formula: C23H31N3O6S2
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.17
• IUPAC Name: tert-butyl N-(furan-2-ylmethyl)-N-[6-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-c][1,2]thiazol-3-yl]carbamate
• SMILES: CC(Cc1sc2c(N(Cc3ccco3)C(=O)OC(C)(C)C)snc2c1O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H31N3O6S2/c1-13(24-20(28)31-22(2,3)4)11-15-17(27)16-18(33-15)19(34-25-16)26(12-14-9-8-10-30-14)21(29)32-23(5,6)7/h8-10,13,27H,11-12H2,1-7H3,(H,24,28)
• InChIKey: PKAJRQWKKBENEL-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 114.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(furan-2-ylmethyl)-N-[6-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-c][1,2]thiazol-3-yl]carbamate?

The IUPAC name of tert-butyl N-(furan-2-ylmethyl)-N-[6-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-c][1,2]thiazol-3-yl]carbamate (CID 170316533) is tert-butyl N-(furan-2-ylmethyl)-N-[6-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-c][1,2]thiazol-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-(furan-2-ylmethyl)-N-[6-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-c][1,2]thiazol-3-yl]carbamate?

The canonical SMILES for tert-butyl N-(furan-2-ylmethyl)-N-[6-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-c][1,2]thiazol-3-yl]carbamate is CC(Cc1sc2c(N(Cc3ccco3)C(=O)OC(C)(C)C)snc2c1O)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-(furan-2-ylmethyl)-N-[6-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-c][1,2]thiazol-3-yl]carbamate?

The InChIKey is PKAJRQWKKBENEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6S2/c1-13(24-20(28)31-22(2,3)4)11-15-17(27)16-18(33-15)19(34-25-16)26(12-14-9-8-10-30-14)21(29)32-23(5,6)7/h8-10,13,27H,11-12H2,1-7H3,(H,24,28).

What are the key properties of tert-butyl N-(furan-2-ylmethyl)-N-[6-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-c][1,2]thiazol-3-yl]carbamate?

tert-butyl N-(furan-2-ylmethyl)-N-[6-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-c][1,2]thiazol-3-yl]carbamate has a molecular weight of 509.65 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(furan-2-ylmethyl)-N-[6-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-c][1,2]thiazol-3-yl]carbamate is sourced from PubChem (CID 170316533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).