3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide

C24H26N4O2S — CID 66966920

About 3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide

3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide (PubChem CID 66966920) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide
• PubChem CID: 66966920
• Molecular Formula: C24H26N4O2S
• Molecular Weight: 434.57 g/mol
• Exact Mass: 434.18
• IUPAC Name: 3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide
• SMILES: Cc1c(CN(C)C(=O)C=Cc2cnc3c(c2)CNC(C)(C)C(=O)N3)sc2ccccc12
• InChI: InChI=1S/C24H26N4O2S/c1-15-18-7-5-6-8-19(18)31-20(15)14-28(4)21(29)10-9-16-11-17-13-26-24(2,3)23(30)27-22(17)25-12-16/h5-12,26H,13-14H2,1-4H3,(H,25,27,30)
• InChIKey: ORDXPRCTZXRZLR-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.57
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide?

The IUPAC name of 3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide (CID 66966920) is 3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide.

What is the SMILES notation for 3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide?

The canonical SMILES for 3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide is Cc1c(CN(C)C(=O)C=Cc2cnc3c(c2)CNC(C)(C)C(=O)N3)sc2ccccc12.

What is the InChIKey of 3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide?

The InChIKey is ORDXPRCTZXRZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-15-18-7-5-6-8-19(18)31-20(15)14-28(4)21(29)10-9-16-11-17-13-26-24(2,3)23(30)27-22(17)25-12-16/h5-12,26H,13-14H2,1-4H3,(H,25,27,30).

What are the key properties of 3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide?

3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide has a molecular weight of 434.57 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 66966920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).