N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-1-benzothiophene-2-carboxamide;(2S)-2-(methylamino)-4-oxopentanal

C24H29N5O6S — CID 91337209

About N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-1-benzothiophene-2-carboxamide;(2S)-2-(methylamino)-4-oxopentanal

N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-1-benzothiophene-2-carboxamide;(2S)-2-(methylamino)-4-oxopentanal (PubChem CID 91337209) has the molecular formula C24H29N5O6S and a molecular weight of 515.59 g/mol. Its IUPAC name is N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-1-benzothiophene-2-carboxamide;(2S)-2-(methylamino)-4-oxopentanal.

Molecular Properties

• Compound Name: N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-1-benzothiophene-2-carboxamide;(2S)-2-(methylamino)-4-oxopentanal
• PubChem CID: 91337209
• Molecular Formula: C24H29N5O6S
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.18
• IUPAC Name: N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-1-benzothiophene-2-carboxamide;(2S)-2-(methylamino)-4-oxopentanal
• SMILES: CN[C@H](C=O)CC(C)=O.O=C[C@@H]1CCCN2C(=O)CCN(NC(=O)c3cc4ccccc4s3)C(=O)N12
• InChI: InChI=1S/C18H18N4O4S.C6H11NO2/c23-11-13-5-3-8-21-16(24)7-9-20(18(26)22(13)21)19-17(25)15-10-12-4-1-2-6-14(12)27-15;1-5(9)3-6(4-8)7-2/h1-2,4,6,10-11,13H,3,5,7-9H2,(H,19,25);4,6-7H,3H2,1-2H3/t13-;6-/m00/s1
• InChIKey: NNRJBIQIRMIURP-HIBAQLOWSA-N
• XLogP: 1.53
• TPSA: 136.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-1-benzothiophene-2-carboxamide;(2S)-2-(methylamino)-4-oxopentanal?

The IUPAC name of N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-1-benzothiophene-2-carboxamide;(2S)-2-(methylamino)-4-oxopentanal (CID 91337209) is N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-1-benzothiophene-2-carboxamide;(2S)-2-(methylamino)-4-oxopentanal.

What is the SMILES notation for N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-1-benzothiophene-2-carboxamide;(2S)-2-(methylamino)-4-oxopentanal?

The canonical SMILES for N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-1-benzothiophene-2-carboxamide;(2S)-2-(methylamino)-4-oxopentanal is CN[C@H](C=O)CC(C)=O.O=C[C@@H]1CCCN2C(=O)CCN(NC(=O)c3cc4ccccc4s3)C(=O)N12.

What is the InChIKey of N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-1-benzothiophene-2-carboxamide;(2S)-2-(methylamino)-4-oxopentanal?

The InChIKey is NNRJBIQIRMIURP-HIBAQLOWSA-N. The full InChI is InChI=1S/C18H18N4O4S.C6H11NO2/c23-11-13-5-3-8-21-16(24)7-9-20(18(26)22(13)21)19-17(25)15-10-12-4-1-2-6-14(12)27-15;1-5(9)3-6(4-8)7-2/h1-2,4,6,10-11,13H,3,5,7-9H2,(H,19,25);4,6-7H,3H2,1-2H3/t13-;6-/m00/s1.

What are the key properties of N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-1-benzothiophene-2-carboxamide;(2S)-2-(methylamino)-4-oxopentanal?

N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-1-benzothiophene-2-carboxamide;(2S)-2-(methylamino)-4-oxopentanal has a molecular weight of 515.59 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-1-benzothiophene-2-carboxamide;(2S)-2-(methylamino)-4-oxopentanal is sourced from PubChem (CID 91337209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).