[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

C22H27NO3S — CID 7352102

About [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (PubChem CID 7352102) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
• PubChem CID: 7352102
• Molecular Formula: C22H27NO3S
• Molecular Weight: 385.53 g/mol
• Exact Mass: 385.17
• IUPAC Name: [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
• SMILES: C[C@H](CCc1ccccc1)NC(=O)COC(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C22H27NO3S/c1-16(12-13-17-8-4-2-5-9-17)23-21(24)15-26-22(25)20-14-18-10-6-3-7-11-19(18)27-20/h2,4-5,8-9,14,16H,3,6-7,10-13,15H2,1H3,(H,23,24)/t16-/m1/s1
• InChIKey: GASJTYGKQRWGHP-MRXNPFEDSA-N
• XLogP: 4.31
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.53
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?

The IUPAC name of [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (CID 7352102) is [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.

What is the SMILES notation for [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?

The canonical SMILES for [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is C[C@H](CCc1ccccc1)NC(=O)COC(=O)c1cc2c(s1)CCCCC2.

What is the InChIKey of [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?

The InChIKey is GASJTYGKQRWGHP-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-16(12-13-17-8-4-2-5-9-17)23-21(24)15-26-22(25)20-14-18-10-6-3-7-11-19(18)27-20/h2,4-5,8-9,14,16H,3,6-7,10-13,15H2,1H3,(H,23,24)/t16-/m1/s1.

What are the key properties of [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?

[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate has a molecular weight of 385.53 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is sourced from PubChem (CID 7352102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).