[3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 3-chlorothiophene-2-carboxylate

C25H33ClN4O10S2 — CID 56637144

About [3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 3-chlorothiophene-2-carboxylate

[3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 3-chlorothiophene-2-carboxylate (PubChem CID 56637144) has the molecular formula C25H33ClN4O10S2 and a molecular weight of 649.14 g/mol. Its IUPAC name is [3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 3-chlorothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 3-chlorothiophene-2-carboxylate
• PubChem CID: 56637144
• Molecular Formula: C25H33ClN4O10S2
• Molecular Weight: 649.14 g/mol
• Exact Mass: 648.13
• IUPAC Name: [3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 3-chlorothiophene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)CC(NC(=O)C1CCCN2C(=O)CCC(NS(C)(=O)=O)C(=O)N12)C(=O)COC(=O)c1sccc1Cl
• InChI: InChI=1S/C25H33ClN4O10S2/c1-25(2,3)40-20(33)12-16(18(31)13-39-24(36)21-14(26)9-11-41-21)27-22(34)17-6-5-10-29-19(32)8-7-15(23(35)30(17)29)28-42(4,37)38/h9,11,15-17,28H,5-8,10,12-13H2,1-4H3,(H,27,34)
• InChIKey: ZEFKANNZQTZNTI-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 185.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.14
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 3-chlorothiophene-2-carboxylate?

The IUPAC name of [3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 3-chlorothiophene-2-carboxylate (CID 56637144) is [3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 3-chlorothiophene-2-carboxylate.

What is the SMILES notation for [3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 3-chlorothiophene-2-carboxylate?

The canonical SMILES for [3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 3-chlorothiophene-2-carboxylate is CC(C)(C)OC(=O)CC(NC(=O)C1CCCN2C(=O)CCC(NS(C)(=O)=O)C(=O)N12)C(=O)COC(=O)c1sccc1Cl.

What is the InChIKey of [3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 3-chlorothiophene-2-carboxylate?

The InChIKey is ZEFKANNZQTZNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O10S2/c1-25(2,3)40-20(33)12-16(18(31)13-39-24(36)21-14(26)9-11-41-21)27-22(34)17-6-5-10-29-19(32)8-7-15(23(35)30(17)29)28-42(4,37)38/h9,11,15-17,28H,5-8,10,12-13H2,1-4H3,(H,27,34).

What are the key properties of [3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 3-chlorothiophene-2-carboxylate?

[3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 3-chlorothiophene-2-carboxylate has a molecular weight of 649.14 g/mol, XLogP of 0.79, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 3-chlorothiophene-2-carboxylate is sourced from PubChem (CID 56637144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).