2-[7-chloro-5-(2-chloro-3-hydroxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid

C21H21Cl2NO4S — CID 54421702

IUPAC2-[7-chloro-5-(2-chloro-3-hydroxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid
SMILESCC(C)CN1C(=O)C(CC(=O)O)SC(c2cccc(O)c2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C21H21Cl2NO4S/c1-11(2)10-24-15-7-6-12(22)8-14(15)20(13-4-3-5-16(25)19(13)23)29-17(21(24)28)9-18(26)27/h3-8,11,17,20,25H,9-10H2,1-2H3,(H,26,27)
InChIKeyWBHABXKTSCYVHJ-UHFFFAOYSA-N
MW454.38 g/mol
LogP5.37
Rot. Bonds5

About 2-[7-chloro-5-(2-chloro-3-hydroxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid

2-[7-chloro-5-(2-chloro-3-hydroxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid (PubChem CID 54421702) has the molecular formula C21H21Cl2NO4S and a molecular weight of 454.38 g/mol. Its IUPAC name is 2-[7-chloro-5-(2-chloro-3-hydroxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-chloro-5-(2-chloro-3-hydroxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid
PubChem CID54421702
Molecular FormulaC21H21Cl2NO4S
Molecular Weight454.38 g/mol
Exact Mass453.06
IUPAC Name2-[7-chloro-5-(2-chloro-3-hydroxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid
SMILESCC(C)CN1C(=O)C(CC(=O)O)SC(c2cccc(O)c2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C21H21Cl2NO4S/c1-11(2)10-24-15-7-6-12(22)8-14(15)20(13-4-3-5-16(25)19(13)23)29-17(21(24)28)9-18(26)27/h3-8,11,17,20,25H,9-10H2,1-2H3,(H,26,27)
InChIKeyWBHABXKTSCYVHJ-UHFFFAOYSA-N
XLogP5.37
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.38
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-5-(2-chloro-3-hydroxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid?
The IUPAC name of 2-[7-chloro-5-(2-chloro-3-hydroxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid (CID 54421702) is 2-[7-chloro-5-(2-chloro-3-hydroxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[7-chloro-5-(2-chloro-3-hydroxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid?
The canonical SMILES for 2-[7-chloro-5-(2-chloro-3-hydroxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid is CC(C)CN1C(=O)C(CC(=O)O)SC(c2cccc(O)c2Cl)c2cc(Cl)ccc21.
What is the InChIKey of 2-[7-chloro-5-(2-chloro-3-hydroxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid?
The InChIKey is WBHABXKTSCYVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO4S/c1-11(2)10-24-15-7-6-12(22)8-14(15)20(13-4-3-5-16(25)19(13)23)29-17(21(24)28)9-18(26)27/h3-8,11,17,20,25H,9-10H2,1-2H3,(H,26,27).
What are the key properties of 2-[7-chloro-5-(2-chloro-3-hydroxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid?
2-[7-chloro-5-(2-chloro-3-hydroxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid has a molecular weight of 454.38 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-5-(2-chloro-3-hydroxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid is sourced from PubChem (CID 54421702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).