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

C22H27NO2S3 — CID 170712202

IUPAC2-methyl-2-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)methylsulfanyl]propanoic acid
SMILESCSc1cc2c(cc1CSC(C)(C)C(=O)O)SCC(C)CN2c1ccccc1
InChIInChI=1S/C22H27NO2S3/c1-15-12-23(17-8-6-5-7-9-17)18-11-19(26-4)16(10-20(18)27-13-15)14-28-22(2,3)21(24)25/h5-11,15H,12-14H2,1-4H3,(H,24,25)
InChIKeyCVUOCURQAXLTNC-UHFFFAOYSA-N
MW433.66 g/mol
LogP6.38
Rot. Bonds6

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

2-methyl-2-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)methylsulfanyl]propanoic acid (PubChem CID 170712202) has the molecular formula C22H27NO2S3 and a molecular weight of 433.66 g/mol. Its IUPAC name is 2-methyl-2-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)methylsulfanyl]propanoic acid
PubChem CID170712202
Molecular FormulaC22H27NO2S3
Molecular Weight433.66 g/mol
Exact Mass433.12
IUPAC Name2-methyl-2-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)methylsulfanyl]propanoic acid
SMILESCSc1cc2c(cc1CSC(C)(C)C(=O)O)SCC(C)CN2c1ccccc1
InChIInChI=1S/C22H27NO2S3/c1-15-12-23(17-8-6-5-7-9-17)18-11-19(26-4)16(10-20(18)27-13-15)14-28-22(2,3)21(24)25/h5-11,15H,12-14H2,1-4H3,(H,24,25)
InChIKeyCVUOCURQAXLTNC-UHFFFAOYSA-N
XLogP6.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.66
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)methylsulfanyl]propanoic acid (CID 170712202) is 2-methyl-2-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)methylsulfanyl]propanoic acid is CSc1cc2c(cc1CSC(C)(C)C(=O)O)SCC(C)CN2c1ccccc1.
What is the InChIKey of 2-methyl-2-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)methylsulfanyl]propanoic acid?
The InChIKey is CVUOCURQAXLTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2S3/c1-15-12-23(17-8-6-5-7-9-17)18-11-19(26-4)16(10-20(18)27-13-15)14-28-22(2,3)21(24)25/h5-11,15H,12-14H2,1-4H3,(H,24,25).
What are the key properties of 2-methyl-2-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)methylsulfanyl]propanoic acid?
2-methyl-2-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)methylsulfanyl]propanoic acid has a molecular weight of 433.66 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 170712202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).