ethyl N-[3-[5-carbamoyl-4-[2-[2-(chloromethyl)cyclohepta-2,4,6-trien-1-yl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate

C25H25ClN4O4S — CID 143517715

About ethyl N-[3-[5-carbamoyl-4-[2-[2-(chloromethyl)cyclohepta-2,4,6-trien-1-yl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate

ethyl N-[3-[5-carbamoyl-4-[2-[2-(chloromethyl)cyclohepta-2,4,6-trien-1-yl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate (PubChem CID 143517715) has the molecular formula C25H25ClN4O4S and a molecular weight of 513.02 g/mol. Its IUPAC name is ethyl N-[3-[5-carbamoyl-4-[2-[2-(chloromethyl)cyclohepta-2,4,6-trien-1-yl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[3-[5-carbamoyl-4-[2-[2-(chloromethyl)cyclohepta-2,4,6-trien-1-yl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate
• PubChem CID: 143517715
• Molecular Formula: C25H25ClN4O4S
• Molecular Weight: 513.02 g/mol
• Exact Mass: 512.13
• IUPAC Name: ethyl N-[3-[5-carbamoyl-4-[2-[2-(chloromethyl)cyclohepta-2,4,6-trien-1-yl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate
• SMILES: CCOC(=O)Nc1ccn2c(-c3cc(OCCC4C=CC=CC=C4CCl)c(C(N)=O)s3)cnc2c1
• InChI: InChI=1S/C25H25ClN4O4S/c1-2-33-25(32)29-18-8-10-30-19(15-28-22(30)12-18)21-13-20(23(35-21)24(27)31)34-11-9-16-6-4-3-5-7-17(16)14-26/h3-8,10,12-13,15-16H,2,9,11,14H2,1H3,(H2,27,31)(H,29,32)
• InChIKey: CQSRFVODTAQDGB-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.02
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[5-carbamoyl-4-[2-[2-(chloromethyl)cyclohepta-2,4,6-trien-1-yl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate?

The IUPAC name of ethyl N-[3-[5-carbamoyl-4-[2-[2-(chloromethyl)cyclohepta-2,4,6-trien-1-yl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate (CID 143517715) is ethyl N-[3-[5-carbamoyl-4-[2-[2-(chloromethyl)cyclohepta-2,4,6-trien-1-yl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate.

What is the SMILES notation for ethyl N-[3-[5-carbamoyl-4-[2-[2-(chloromethyl)cyclohepta-2,4,6-trien-1-yl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate?

The canonical SMILES for ethyl N-[3-[5-carbamoyl-4-[2-[2-(chloromethyl)cyclohepta-2,4,6-trien-1-yl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate is CCOC(=O)Nc1ccn2c(-c3cc(OCCC4C=CC=CC=C4CCl)c(C(N)=O)s3)cnc2c1.

What is the InChIKey of ethyl N-[3-[5-carbamoyl-4-[2-[2-(chloromethyl)cyclohepta-2,4,6-trien-1-yl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate?

The InChIKey is CQSRFVODTAQDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4S/c1-2-33-25(32)29-18-8-10-30-19(15-28-22(30)12-18)21-13-20(23(35-21)24(27)31)34-11-9-16-6-4-3-5-7-17(16)14-26/h3-8,10,12-13,15-16H,2,9,11,14H2,1H3,(H2,27,31)(H,29,32).

What are the key properties of ethyl N-[3-[5-carbamoyl-4-[2-[2-(chloromethyl)cyclohepta-2,4,6-trien-1-yl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate?

ethyl N-[3-[5-carbamoyl-4-[2-[2-(chloromethyl)cyclohepta-2,4,6-trien-1-yl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate has a molecular weight of 513.02 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[3-[5-carbamoyl-4-[2-[2-(chloromethyl)cyclohepta-2,4,6-trien-1-yl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate is sourced from PubChem (CID 143517715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).