3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]propanoic acid

C27H37NO3S2 — CID 154673983

About 3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]propanoic acid

3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]propanoic acid (PubChem CID 154673983) has the molecular formula C27H37NO3S2 and a molecular weight of 487.73 g/mol. Its IUPAC name is 3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]propanoic acid
• PubChem CID: 154673983
• Molecular Formula: C27H37NO3S2
• Molecular Weight: 487.73 g/mol
• Exact Mass: 487.22
• IUPAC Name: 3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]propanoic acid
• SMILES: CCCCC1(CCCC)CSc2cc(OCCC(=O)O)c(SC)cc2N(c2ccccc2)C1
• InChI: InChI=1S/C27H37NO3S2/c1-4-6-14-27(15-7-5-2)19-28(21-11-9-8-10-12-21)22-17-25(32-3)23(18-24(22)33-20-27)31-16-13-26(29)30/h8-12,17-18H,4-7,13-16,19-20H2,1-3H3,(H,29,30)
• InChIKey: PWCNHMAOWYTWJO-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.73
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]propanoic acid?

The IUPAC name of 3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]propanoic acid (CID 154673983) is 3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]propanoic acid.

What is the SMILES notation for 3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]propanoic acid?

The canonical SMILES for 3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]propanoic acid is CCCCC1(CCCC)CSc2cc(OCCC(=O)O)c(SC)cc2N(c2ccccc2)C1.

What is the InChIKey of 3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]propanoic acid?

The InChIKey is PWCNHMAOWYTWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3S2/c1-4-6-14-27(15-7-5-2)19-28(21-11-9-8-10-12-21)22-17-25(32-3)23(18-24(22)33-20-27)31-16-13-26(29)30/h8-12,17-18H,4-7,13-16,19-20H2,1-3H3,(H,29,30).

What are the key properties of 3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]propanoic acid?

3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]propanoic acid has a molecular weight of 487.73 g/mol, XLogP of 7.87, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]propanoic acid is sourced from PubChem (CID 154673983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).