ethyl 7-[4-(3-azidoazetidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate

C27H29N5O4S — CID 59889120

About ethyl 7-[4-(3-azidoazetidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate

ethyl 7-[4-(3-azidoazetidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate (PubChem CID 59889120) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is ethyl 7-[4-(3-azidoazetidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[4-(3-azidoazetidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate
• PubChem CID: 59889120
• Molecular Formula: C27H29N5O4S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.19
• IUPAC Name: ethyl 7-[4-(3-azidoazetidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn(C2CC2)c2c(OC)c(-c3cc4c(s3)CCCC4N3CC(N=[N+]=[N-])C3)ccc2c1=O
• InChI: InChI=1S/C27H29N5O4S/c1-3-36-27(34)20-14-32(16-7-8-16)24-18(25(20)33)10-9-17(26(24)35-2)23-11-19-21(5-4-6-22(19)37-23)31-12-15(13-31)29-30-28/h9-11,14-16,21H,3-8,12-13H2,1-2H3
• InChIKey: RSJGAUVAZAOVDO-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 109.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(3-azidoazetidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate?

The IUPAC name of ethyl 7-[4-(3-azidoazetidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate (CID 59889120) is ethyl 7-[4-(3-azidoazetidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for ethyl 7-[4-(3-azidoazetidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate?

The canonical SMILES for ethyl 7-[4-(3-azidoazetidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(OC)c(-c3cc4c(s3)CCCC4N3CC(N=[N+]=[N-])C3)ccc2c1=O.

What is the InChIKey of ethyl 7-[4-(3-azidoazetidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate?

The InChIKey is RSJGAUVAZAOVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-3-36-27(34)20-14-32(16-7-8-16)24-18(25(20)33)10-9-17(26(24)35-2)23-11-19-21(5-4-6-22(19)37-23)31-12-15(13-31)29-30-28/h9-11,14-16,21H,3-8,12-13H2,1-2H3.

What are the key properties of ethyl 7-[4-(3-azidoazetidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate?

ethyl 7-[4-(3-azidoazetidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 519.63 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[4-(3-azidoazetidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59889120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).