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

C21H25NO3S2 — CID 154673981

IUPAC2-methyl-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid
SMILESCSc1cc2c(cc1OCC(C)C(=O)O)SCC(C)CN2c1ccccc1
InChIInChI=1S/C21H25NO3S2/c1-14-11-22(16-7-5-4-6-8-16)17-9-20(26-3)18(10-19(17)27-13-14)25-12-15(2)21(23)24/h4-10,14-15H,11-13H2,1-3H3,(H,23,24)
InChIKeyBTEFSOPLRSZVIF-UHFFFAOYSA-N
MW403.57 g/mol
LogP5.39
Rot. Bonds6

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

2-methyl-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid (PubChem CID 154673981) has the molecular formula C21H25NO3S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 2-methyl-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid
PubChem CID154673981
Molecular FormulaC21H25NO3S2
Molecular Weight403.57 g/mol
Exact Mass403.13
IUPAC Name2-methyl-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid
SMILESCSc1cc2c(cc1OCC(C)C(=O)O)SCC(C)CN2c1ccccc1
InChIInChI=1S/C21H25NO3S2/c1-14-11-22(16-7-5-4-6-8-16)17-9-20(26-3)18(10-19(17)27-13-14)25-12-15(2)21(23)24/h4-10,14-15H,11-13H2,1-3H3,(H,23,24)
InChIKeyBTEFSOPLRSZVIF-UHFFFAOYSA-N
XLogP5.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid?
The IUPAC name of 2-methyl-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid (CID 154673981) is 2-methyl-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid?
The canonical SMILES for 2-methyl-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid is CSc1cc2c(cc1OCC(C)C(=O)O)SCC(C)CN2c1ccccc1.
What is the InChIKey of 2-methyl-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid?
The InChIKey is BTEFSOPLRSZVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S2/c1-14-11-22(16-7-5-4-6-8-16)17-9-20(26-3)18(10-19(17)27-13-14)25-12-15(2)21(23)24/h4-10,14-15H,11-13H2,1-3H3,(H,23,24).
What are the key properties of 2-methyl-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid?
2-methyl-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid has a molecular weight of 403.57 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid is sourced from PubChem (CID 154673981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).