2-[methyl(thiophen-2-ylmethyl)amino]ethyl 2-methyl-4-(3-nitrophenyl)-5,5-dioxo-1,4,6,7,8,9-hexahydrothiepino[3,2-b]pyridine-3-carboxylate

C25H29N3O6S2 — CID 10165430

About 2-[methyl(thiophen-2-ylmethyl)amino]ethyl 2-methyl-4-(3-nitrophenyl)-5,5-dioxo-1,4,6,7,8,9-hexahydrothiepino[3,2-b]pyridine-3-carboxylate

2-[methyl(thiophen-2-ylmethyl)amino]ethyl 2-methyl-4-(3-nitrophenyl)-5,5-dioxo-1,4,6,7,8,9-hexahydrothiepino[3,2-b]pyridine-3-carboxylate (PubChem CID 10165430) has the molecular formula C25H29N3O6S2 and a molecular weight of 531.66 g/mol. Its IUPAC name is 2-[methyl(thiophen-2-ylmethyl)amino]ethyl 2-methyl-4-(3-nitrophenyl)-5,5-dioxo-1,4,6,7,8,9-hexahydrothiepino[3,2-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-[methyl(thiophen-2-ylmethyl)amino]ethyl 2-methyl-4-(3-nitrophenyl)-5,5-dioxo-1,4,6,7,8,9-hexahydrothiepino[3,2-b]pyridine-3-carboxylate
• PubChem CID: 10165430
• Molecular Formula: C25H29N3O6S2
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.15
• IUPAC Name: 2-[methyl(thiophen-2-ylmethyl)amino]ethyl 2-methyl-4-(3-nitrophenyl)-5,5-dioxo-1,4,6,7,8,9-hexahydrothiepino[3,2-b]pyridine-3-carboxylate
• SMILES: CC1=C(C(=O)OCCN(C)Cc2cccs2)C(c2cccc([N+](=O)[O-])c2)C2=C(CCCCS2(=O)=O)N1
• InChI: InChI=1S/C25H29N3O6S2/c1-17-22(25(29)34-12-11-27(2)16-20-9-6-13-35-20)23(18-7-5-8-19(15-18)28(30)31)24-21(26-17)10-3-4-14-36(24,32)33/h5-9,13,15,23,26H,3-4,10-12,14,16H2,1-2H3
• InChIKey: UHKQEPPPFKNUSO-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(thiophen-2-ylmethyl)amino]ethyl 2-methyl-4-(3-nitrophenyl)-5,5-dioxo-1,4,6,7,8,9-hexahydrothiepino[3,2-b]pyridine-3-carboxylate?

The IUPAC name of 2-[methyl(thiophen-2-ylmethyl)amino]ethyl 2-methyl-4-(3-nitrophenyl)-5,5-dioxo-1,4,6,7,8,9-hexahydrothiepino[3,2-b]pyridine-3-carboxylate (CID 10165430) is 2-[methyl(thiophen-2-ylmethyl)amino]ethyl 2-methyl-4-(3-nitrophenyl)-5,5-dioxo-1,4,6,7,8,9-hexahydrothiepino[3,2-b]pyridine-3-carboxylate.

What is the SMILES notation for 2-[methyl(thiophen-2-ylmethyl)amino]ethyl 2-methyl-4-(3-nitrophenyl)-5,5-dioxo-1,4,6,7,8,9-hexahydrothiepino[3,2-b]pyridine-3-carboxylate?

The canonical SMILES for 2-[methyl(thiophen-2-ylmethyl)amino]ethyl 2-methyl-4-(3-nitrophenyl)-5,5-dioxo-1,4,6,7,8,9-hexahydrothiepino[3,2-b]pyridine-3-carboxylate is CC1=C(C(=O)OCCN(C)Cc2cccs2)C(c2cccc([N+](=O)[O-])c2)C2=C(CCCCS2(=O)=O)N1.

What is the InChIKey of 2-[methyl(thiophen-2-ylmethyl)amino]ethyl 2-methyl-4-(3-nitrophenyl)-5,5-dioxo-1,4,6,7,8,9-hexahydrothiepino[3,2-b]pyridine-3-carboxylate?

The InChIKey is UHKQEPPPFKNUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6S2/c1-17-22(25(29)34-12-11-27(2)16-20-9-6-13-35-20)23(18-7-5-8-19(15-18)28(30)31)24-21(26-17)10-3-4-14-36(24,32)33/h5-9,13,15,23,26H,3-4,10-12,14,16H2,1-2H3.

What are the key properties of 2-[methyl(thiophen-2-ylmethyl)amino]ethyl 2-methyl-4-(3-nitrophenyl)-5,5-dioxo-1,4,6,7,8,9-hexahydrothiepino[3,2-b]pyridine-3-carboxylate?

2-[methyl(thiophen-2-ylmethyl)amino]ethyl 2-methyl-4-(3-nitrophenyl)-5,5-dioxo-1,4,6,7,8,9-hexahydrothiepino[3,2-b]pyridine-3-carboxylate has a molecular weight of 531.66 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl(thiophen-2-ylmethyl)amino]ethyl 2-methyl-4-(3-nitrophenyl)-5,5-dioxo-1,4,6,7,8,9-hexahydrothiepino[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 10165430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).