methyl N-[2-[[4-[bis(cyanomethyl)sulfamoyl]benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate

C24H26N6O6S2 — CID 4128657

About methyl N-[2-[[4-[bis(cyanomethyl)sulfamoyl]benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate

methyl N-[2-[[4-[bis(cyanomethyl)sulfamoyl]benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate (PubChem CID 4128657) has the molecular formula C24H26N6O6S2 and a molecular weight of 558.64 g/mol. Its IUPAC name is methyl N-[2-[[4-[bis(cyanomethyl)sulfamoyl]benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[[4-[bis(cyanomethyl)sulfamoyl]benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
• PubChem CID: 4128657
• Molecular Formula: C24H26N6O6S2
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.14
• IUPAC Name: methyl N-[2-[[4-[bis(cyanomethyl)sulfamoyl]benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
• SMILES: CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CC#N)CC#N)cc3)c2C(=O)NC(=O)OC)C1
• InChI: InChI=1S/C24H26N6O6S2/c1-3-11-29-12-8-18-19(15-29)37-23(20(18)22(32)28-24(33)36-2)27-21(31)16-4-6-17(7-5-16)38(34,35)30(13-9-25)14-10-26/h4-7H,3,8,11-15H2,1-2H3,(H,27,31)(H,28,32,33)
• InChIKey: UXILZGHIZNYEPR-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 172.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[4-[bis(cyanomethyl)sulfamoyl]benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate?

The IUPAC name of methyl N-[2-[[4-[bis(cyanomethyl)sulfamoyl]benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate (CID 4128657) is methyl N-[2-[[4-[bis(cyanomethyl)sulfamoyl]benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate.

What is the SMILES notation for methyl N-[2-[[4-[bis(cyanomethyl)sulfamoyl]benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate?

The canonical SMILES for methyl N-[2-[[4-[bis(cyanomethyl)sulfamoyl]benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate is CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CC#N)CC#N)cc3)c2C(=O)NC(=O)OC)C1.

What is the InChIKey of methyl N-[2-[[4-[bis(cyanomethyl)sulfamoyl]benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate?

The InChIKey is UXILZGHIZNYEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O6S2/c1-3-11-29-12-8-18-19(15-29)37-23(20(18)22(32)28-24(33)36-2)27-21(31)16-4-6-17(7-5-16)38(34,35)30(13-9-25)14-10-26/h4-7H,3,8,11-15H2,1-2H3,(H,27,31)(H,28,32,33).

What are the key properties of methyl N-[2-[[4-[bis(cyanomethyl)sulfamoyl]benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate?

methyl N-[2-[[4-[bis(cyanomethyl)sulfamoyl]benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate has a molecular weight of 558.64 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[[4-[bis(cyanomethyl)sulfamoyl]benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate is sourced from PubChem (CID 4128657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).