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

C19H21NO3S2 — CID 166153110

IUPAC3-[(7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid
SMILESCSc1cc2c(cc1OCCC(=O)O)SCCCN2c1ccccc1
InChIInChI=1S/C19H21NO3S2/c1-24-18-12-15-17(13-16(18)23-10-8-19(21)22)25-11-5-9-20(15)14-6-3-2-4-7-14/h2-4,6-7,12-13H,5,8-11H2,1H3,(H,21,22)
InChIKeyXAJNFMSYSSDVNG-UHFFFAOYSA-N
MW375.52 g/mol
LogP4.90
Rot. Bonds6

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

3-[(7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid (PubChem CID 166153110) has the molecular formula C19H21NO3S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 3-[(7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid.

Molecular Properties

Compound Name3-[(7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid
PubChem CID166153110
Molecular FormulaC19H21NO3S2
Molecular Weight375.52 g/mol
Exact Mass375.10
IUPAC Name3-[(7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid
SMILESCSc1cc2c(cc1OCCC(=O)O)SCCCN2c1ccccc1
InChIInChI=1S/C19H21NO3S2/c1-24-18-12-15-17(13-16(18)23-10-8-19(21)22)25-11-5-9-20(15)14-6-3-2-4-7-14/h2-4,6-7,12-13H,5,8-11H2,1H3,(H,21,22)
InChIKeyXAJNFMSYSSDVNG-UHFFFAOYSA-N
XLogP4.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid?
The IUPAC name of 3-[(7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid (CID 166153110) is 3-[(7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid.
What is the SMILES notation for 3-[(7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid?
The canonical SMILES for 3-[(7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid is CSc1cc2c(cc1OCCC(=O)O)SCCCN2c1ccccc1.
What is the InChIKey of 3-[(7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid?
The InChIKey is XAJNFMSYSSDVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S2/c1-24-18-12-15-17(13-16(18)23-10-8-19(21)22)25-11-5-9-20(15)14-6-3-2-4-7-14/h2-4,6-7,12-13H,5,8-11H2,1H3,(H,21,22).
What are the key properties of 3-[(7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid?
3-[(7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid has a molecular weight of 375.52 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid is sourced from PubChem (CID 166153110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).