N-[6,11-dioxo-2-(2-pyridin-2-ylethenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxy-4-methylsulfanylbenzamide

C28H26N4O4S — CID 4690345

About N-[6,11-dioxo-2-(2-pyridin-2-ylethenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxy-4-methylsulfanylbenzamide

N-[6,11-dioxo-2-(2-pyridin-2-ylethenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxy-4-methylsulfanylbenzamide (PubChem CID 4690345) has the molecular formula C28H26N4O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is N-[6,11-dioxo-2-(2-pyridin-2-ylethenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxy-4-methylsulfanylbenzamide.

Molecular Properties

• Compound Name: N-[6,11-dioxo-2-(2-pyridin-2-ylethenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxy-4-methylsulfanylbenzamide
• PubChem CID: 4690345
• Molecular Formula: C28H26N4O4S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.17
• IUPAC Name: N-[6,11-dioxo-2-(2-pyridin-2-ylethenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxy-4-methylsulfanylbenzamide
• SMILES: COc1cc(SC)ccc1C(=O)NC1CC2C(=O)Nc3ccc(C=Cc4ccccn4)cc3C(=O)N2C1
• InChI: InChI=1S/C28H26N4O4S/c1-36-25-15-20(37-2)9-10-21(25)26(33)30-19-14-24-27(34)31-23-11-7-17(6-8-18-5-3-4-12-29-18)13-22(23)28(35)32(24)16-19/h3-13,15,19,24H,14,16H2,1-2H3,(H,30,33)(H,31,34)
• InChIKey: XCJJYSIYPIVGEJ-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6,11-dioxo-2-(2-pyridin-2-ylethenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxy-4-methylsulfanylbenzamide?

The IUPAC name of N-[6,11-dioxo-2-(2-pyridin-2-ylethenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxy-4-methylsulfanylbenzamide (CID 4690345) is N-[6,11-dioxo-2-(2-pyridin-2-ylethenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxy-4-methylsulfanylbenzamide.

What is the SMILES notation for N-[6,11-dioxo-2-(2-pyridin-2-ylethenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxy-4-methylsulfanylbenzamide?

The canonical SMILES for N-[6,11-dioxo-2-(2-pyridin-2-ylethenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxy-4-methylsulfanylbenzamide is COc1cc(SC)ccc1C(=O)NC1CC2C(=O)Nc3ccc(C=Cc4ccccn4)cc3C(=O)N2C1.

What is the InChIKey of N-[6,11-dioxo-2-(2-pyridin-2-ylethenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxy-4-methylsulfanylbenzamide?

The InChIKey is XCJJYSIYPIVGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4S/c1-36-25-15-20(37-2)9-10-21(25)26(33)30-19-14-24-27(34)31-23-11-7-17(6-8-18-5-3-4-12-29-18)13-22(23)28(35)32(24)16-19/h3-13,15,19,24H,14,16H2,1-2H3,(H,30,33)(H,31,34).

What are the key properties of N-[6,11-dioxo-2-(2-pyridin-2-ylethenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxy-4-methylsulfanylbenzamide?

N-[6,11-dioxo-2-(2-pyridin-2-ylethenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxy-4-methylsulfanylbenzamide has a molecular weight of 514.61 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6,11-dioxo-2-(2-pyridin-2-ylethenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxy-4-methylsulfanylbenzamide is sourced from PubChem (CID 4690345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).