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

C20H22FNO3S2 — CID 154673936

IUPAC3-[[5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]propanoic acid
SMILESCSc1cc2c(cc1OCCC(=O)O)SCC(C)CN2c1ccc(F)cc1
InChIInChI=1S/C20H22FNO3S2/c1-13-11-22(15-5-3-14(21)4-6-15)16-9-19(26-2)17(10-18(16)27-12-13)25-8-7-20(23)24/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,23,24)
InChIKeySWPAWKBXNWUPHF-UHFFFAOYSA-N
MW407.53 g/mol
LogP5.28
Rot. Bonds6

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

3-[[5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]propanoic acid (PubChem CID 154673936) has the molecular formula C20H22FNO3S2 and a molecular weight of 407.53 g/mol. Its IUPAC name is 3-[[5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]propanoic acid.

Molecular Properties

Compound Name3-[[5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]propanoic acid
PubChem CID154673936
Molecular FormulaC20H22FNO3S2
Molecular Weight407.53 g/mol
Exact Mass407.10
IUPAC Name3-[[5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]propanoic acid
SMILESCSc1cc2c(cc1OCCC(=O)O)SCC(C)CN2c1ccc(F)cc1
InChIInChI=1S/C20H22FNO3S2/c1-13-11-22(15-5-3-14(21)4-6-15)16-9-19(26-2)17(10-18(16)27-12-13)25-8-7-20(23)24/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,23,24)
InChIKeySWPAWKBXNWUPHF-UHFFFAOYSA-N
XLogP5.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.53
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 154673981
3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoic acid
CID 154673987
3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 154673983
(Z)-2-fluoro-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
CID 156748680
3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid
CID 154618708
2-methyl-2-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)methylsulfanyl]propanoic acid
CID 170712202
ethane;methyl 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoate
CID 154673958
2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetic acid
CID 139478217
ethyl 1-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxymethyl]cyclopropane-1-carboxylate
CID 166153115
butane;ethyl (Z)-2-fluoro-3-[[5-(4-fluorophenyl)-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoate
CID 163389076
(Z)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enal;methanol
CID 156748653
3-[[(3S)-3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2,2-dimethylpropanoic acid
CID 166505264

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]propanoic acid?
The IUPAC name of 3-[[5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]propanoic acid (CID 154673936) is 3-[[5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]propanoic acid.
What is the SMILES notation for 3-[[5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]propanoic acid?
The canonical SMILES for 3-[[5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]propanoic acid is CSc1cc2c(cc1OCCC(=O)O)SCC(C)CN2c1ccc(F)cc1.
What is the InChIKey of 3-[[5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]propanoic acid?
The InChIKey is SWPAWKBXNWUPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3S2/c1-13-11-22(15-5-3-14(21)4-6-15)16-9-19(26-2)17(10-18(16)27-12-13)25-8-7-20(23)24/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,23,24).
What are the key properties of 3-[[5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]propanoic acid?
3-[[5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]propanoic acid has a molecular weight of 407.53 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]propanoic acid is sourced from PubChem (CID 154673936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).