1-benzothiophen-3-yl N-[3-cyclohexyl-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate

C30H32N4O7S2 — CID 87614154

About 1-benzothiophen-3-yl N-[3-cyclohexyl-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate

1-benzothiophen-3-yl N-[3-cyclohexyl-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate (PubChem CID 87614154) has the molecular formula C30H32N4O7S2 and a molecular weight of 624.74 g/mol. Its IUPAC name is 1-benzothiophen-3-yl N-[3-cyclohexyl-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1-benzothiophen-3-yl N-[3-cyclohexyl-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate
• PubChem CID: 87614154
• Molecular Formula: C30H32N4O7S2
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.17
• IUPAC Name: 1-benzothiophen-3-yl N-[3-cyclohexyl-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate
• SMILES: O=C(NC(CC1CCCCC1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1cccnc1)Oc1csc2ccccc12
• InChI: InChI=1S/C30H32N4O7S2/c35-24-17-34(43(39,40)29(37)20-9-6-13-31-16-20)23-12-14-33(27(23)24)28(36)22(15-19-7-2-1-3-8-19)32-30(38)41-25-18-42-26-11-5-4-10-21(25)26/h4-6,9-11,13,16,18-19,22-23,27H,1-3,7-8,12,14-15,17H2,(H,32,38)
• InChIKey: FGHJRZVMWRCJPR-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 143.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl N-[3-cyclohexyl-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate?

The IUPAC name of 1-benzothiophen-3-yl N-[3-cyclohexyl-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate (CID 87614154) is 1-benzothiophen-3-yl N-[3-cyclohexyl-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate.

What is the SMILES notation for 1-benzothiophen-3-yl N-[3-cyclohexyl-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate?

The canonical SMILES for 1-benzothiophen-3-yl N-[3-cyclohexyl-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate is O=C(NC(CC1CCCCC1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1cccnc1)Oc1csc2ccccc12.

What is the InChIKey of 1-benzothiophen-3-yl N-[3-cyclohexyl-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate?

The InChIKey is FGHJRZVMWRCJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O7S2/c35-24-17-34(43(39,40)29(37)20-9-6-13-31-16-20)23-12-14-33(27(23)24)28(36)22(15-19-7-2-1-3-8-19)32-30(38)41-25-18-42-26-11-5-4-10-21(25)26/h4-6,9-11,13,16,18-19,22-23,27H,1-3,7-8,12,14-15,17H2,(H,32,38).

What are the key properties of 1-benzothiophen-3-yl N-[3-cyclohexyl-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate?

1-benzothiophen-3-yl N-[3-cyclohexyl-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate has a molecular weight of 624.74 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzothiophen-3-yl N-[3-cyclohexyl-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 87614154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).