[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

C20H19ClN2O4S — CID 7848846

About [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate (PubChem CID 7848846) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate.

Molecular Properties

• Compound Name: [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
• PubChem CID: 7848846
• Molecular Formula: C20H19ClN2O4S
• Molecular Weight: 418.90 g/mol
• Exact Mass: 418.08
• IUPAC Name: [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
• SMILES: C[C@H](NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CCS2)c1ccc(Cl)cc1
• InChI: InChI=1S/C20H19ClN2O4S/c1-12(13-2-5-15(21)6-3-13)22-19(25)11-27-20(26)14-4-7-17-16(10-14)23-18(24)8-9-28-17/h2-7,10,12H,8-9,11H2,1H3,(H,22,25)(H,23,24)/t12-/m0/s1
• InChIKey: LTJVPFBGCNABFQ-LBPRGKRZSA-N
• XLogP: 3.81
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.90
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?

The IUPAC name of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate (CID 7848846) is [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate.

What is the SMILES notation for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?

The canonical SMILES for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate is C[C@H](NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CCS2)c1ccc(Cl)cc1.

What is the InChIKey of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?

The InChIKey is LTJVPFBGCNABFQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-12(13-2-5-15(21)6-3-13)22-19(25)11-27-20(26)14-4-7-17-16(10-14)23-18(24)8-9-28-17/h2-7,10,12H,8-9,11H2,1H3,(H,22,25)(H,23,24)/t12-/m0/s1.

What are the key properties of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate has a molecular weight of 418.90 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate is sourced from PubChem (CID 7848846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).