benzyl (3S)-3-[5-chloro-4-[[(4S)-4,8-dimethyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate

C36H38ClFN4O4S2 — CID 159736903

About benzyl (3S)-3-[5-chloro-4-[[(4S)-4,8-dimethyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate

benzyl (3S)-3-[5-chloro-4-[[(4S)-4,8-dimethyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate (PubChem CID 159736903) has the molecular formula C36H38ClFN4O4S2 and a molecular weight of 709.31 g/mol. Its IUPAC name is benzyl (3S)-3-[5-chloro-4-[[(4S)-4,8-dimethyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: benzyl (3S)-3-[5-chloro-4-[[(4S)-4,8-dimethyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate
• PubChem CID: 159736903
• Molecular Formula: C36H38ClFN4O4S2
• Molecular Weight: 709.31 g/mol
• Exact Mass: 708.20
• IUPAC Name: benzyl (3S)-3-[5-chloro-4-[[(4S)-4,8-dimethyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate
• SMILES: CCn1nnc2c(F)c([C@@H](c3cc(CN4C[C@@H](C)Cc5ccc(C)cc5S4(=O)=O)c(Cl)s3)C(C)(C)C(=O)OCc3ccccc3)ccc21
• InChI: InChI=1S/C36H38ClFN4O4S2/c1-6-42-28-15-14-27(32(38)33(28)39-40-42)31(36(4,5)35(43)46-21-24-10-8-7-9-11-24)29-18-26(34(37)47-29)20-41-19-23(3)16-25-13-12-22(2)17-30(25)48(41,44)45/h7-15,17-18,23,31H,6,16,19-21H2,1-5H3/t23-,31-/m0/s1
• InChIKey: NBYMRTOIZVBULU-FWUCURJTSA-N
• XLogP: 7.90
• TPSA: 94.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.31
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[5-chloro-4-[[(4S)-4,8-dimethyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate?

The IUPAC name of benzyl (3S)-3-[5-chloro-4-[[(4S)-4,8-dimethyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate (CID 159736903) is benzyl (3S)-3-[5-chloro-4-[[(4S)-4,8-dimethyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate.

What is the SMILES notation for benzyl (3S)-3-[5-chloro-4-[[(4S)-4,8-dimethyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate?

The canonical SMILES for benzyl (3S)-3-[5-chloro-4-[[(4S)-4,8-dimethyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate is CCn1nnc2c(F)c([C@@H](c3cc(CN4C[C@@H](C)Cc5ccc(C)cc5S4(=O)=O)c(Cl)s3)C(C)(C)C(=O)OCc3ccccc3)ccc21.

What is the InChIKey of benzyl (3S)-3-[5-chloro-4-[[(4S)-4,8-dimethyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate?

The InChIKey is NBYMRTOIZVBULU-FWUCURJTSA-N. The full InChI is InChI=1S/C36H38ClFN4O4S2/c1-6-42-28-15-14-27(32(38)33(28)39-40-42)31(36(4,5)35(43)46-21-24-10-8-7-9-11-24)29-18-26(34(37)47-29)20-41-19-23(3)16-25-13-12-22(2)17-30(25)48(41,44)45/h7-15,17-18,23,31H,6,16,19-21H2,1-5H3/t23-,31-/m0/s1.

What are the key properties of benzyl (3S)-3-[5-chloro-4-[[(4S)-4,8-dimethyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate?

benzyl (3S)-3-[5-chloro-4-[[(4S)-4,8-dimethyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate has a molecular weight of 709.31 g/mol, XLogP of 7.90, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-3-[5-chloro-4-[[(4S)-4,8-dimethyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 159736903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).