ethyl 3-[3-[(7-bromo-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(2,4-difluorophenyl)propanoate

C29H32BrF2NO4S — CID 118170514

About ethyl 3-[3-[(7-bromo-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(2,4-difluorophenyl)propanoate

ethyl 3-[3-[(7-bromo-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(2,4-difluorophenyl)propanoate (PubChem CID 118170514) has the molecular formula C29H32BrF2NO4S and a molecular weight of 608.55 g/mol. Its IUPAC name is ethyl 3-[3-[(7-bromo-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(2,4-difluorophenyl)propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[(7-bromo-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(2,4-difluorophenyl)propanoate
• PubChem CID: 118170514
• Molecular Formula: C29H32BrF2NO4S
• Molecular Weight: 608.55 g/mol
• Exact Mass: 607.12
• IUPAC Name: ethyl 3-[3-[(7-bromo-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(2,4-difluorophenyl)propanoate
• SMILES: CCOC(=O)CC(c1ccc(C)c(CN2CC(C)Cc3cc(Br)ccc3S2(O)O)c1)c1ccc(F)cc1F
• InChI: InChI=1S/C29H32BrF2NO4S/c1-4-37-29(34)15-26(25-9-8-24(31)14-27(25)32)20-6-5-19(3)22(12-20)17-33-16-18(2)11-21-13-23(30)7-10-28(21)38(33,35)36/h5-10,12-14,18,26,35-36H,4,11,15-17H2,1-3H3
• InChIKey: APGKVXUWWYFNKU-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.55
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(7-bromo-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(2,4-difluorophenyl)propanoate?

The IUPAC name of ethyl 3-[3-[(7-bromo-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(2,4-difluorophenyl)propanoate (CID 118170514) is ethyl 3-[3-[(7-bromo-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(2,4-difluorophenyl)propanoate.

What is the SMILES notation for ethyl 3-[3-[(7-bromo-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(2,4-difluorophenyl)propanoate?

The canonical SMILES for ethyl 3-[3-[(7-bromo-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(2,4-difluorophenyl)propanoate is CCOC(=O)CC(c1ccc(C)c(CN2CC(C)Cc3cc(Br)ccc3S2(O)O)c1)c1ccc(F)cc1F.

What is the InChIKey of ethyl 3-[3-[(7-bromo-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(2,4-difluorophenyl)propanoate?

The InChIKey is APGKVXUWWYFNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrF2NO4S/c1-4-37-29(34)15-26(25-9-8-24(31)14-27(25)32)20-6-5-19(3)22(12-20)17-33-16-18(2)11-21-13-23(30)7-10-28(21)38(33,35)36/h5-10,12-14,18,26,35-36H,4,11,15-17H2,1-3H3.

What are the key properties of ethyl 3-[3-[(7-bromo-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(2,4-difluorophenyl)propanoate?

ethyl 3-[3-[(7-bromo-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(2,4-difluorophenyl)propanoate has a molecular weight of 608.55 g/mol, XLogP of 7.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[(7-bromo-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(2,4-difluorophenyl)propanoate is sourced from PubChem (CID 118170514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).