methyl 3-[3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanoate

C22H23NO6S — CID 11697651

IUPACmethyl 3-[3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanoate
SMILESCOC(=O)CCN1C(=O)C(OC(C)=O)C(c2ccc(OC)cc2)Sc2ccccc21
InChIInChI=1S/C22H23NO6S/c1-14(24)29-20-21(15-8-10-16(27-2)11-9-15)30-18-7-5-4-6-17(18)23(22(20)26)13-12-19(25)28-3/h4-11,20-21H,12-13H2,1-3H3
InChIKeySZJJDBSKCNDXRS-UHFFFAOYSA-N
MW429.49 g/mol
LogP3.37
Rot. Bonds6

About methyl 3-[3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanoate

methyl 3-[3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanoate (PubChem CID 11697651) has the molecular formula C22H23NO6S and a molecular weight of 429.49 g/mol. Its IUPAC name is methyl 3-[3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanoate
PubChem CID11697651
Molecular FormulaC22H23NO6S
Molecular Weight429.49 g/mol
Exact Mass429.12
IUPAC Namemethyl 3-[3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanoate
SMILESCOC(=O)CCN1C(=O)C(OC(C)=O)C(c2ccc(OC)cc2)Sc2ccccc21
InChIInChI=1S/C22H23NO6S/c1-14(24)29-20-21(15-8-10-16(27-2)11-9-15)30-18-7-5-4-6-17(18)23(22(20)26)13-12-19(25)28-3/h4-11,20-21H,12-13H2,1-3H3
InChIKeySZJJDBSKCNDXRS-UHFFFAOYSA-N
XLogP3.37
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanoate?
The IUPAC name of methyl 3-[3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanoate (CID 11697651) is methyl 3-[3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanoate.
What is the SMILES notation for methyl 3-[3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanoate?
The canonical SMILES for methyl 3-[3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanoate is COC(=O)CCN1C(=O)C(OC(C)=O)C(c2ccc(OC)cc2)Sc2ccccc21.
What is the InChIKey of methyl 3-[3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanoate?
The InChIKey is SZJJDBSKCNDXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6S/c1-14(24)29-20-21(15-8-10-16(27-2)11-9-15)30-18-7-5-4-6-17(18)23(22(20)26)13-12-19(25)28-3/h4-11,20-21H,12-13H2,1-3H3.
What are the key properties of methyl 3-[3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanoate?
methyl 3-[3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanoate has a molecular weight of 429.49 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanoate is sourced from PubChem (CID 11697651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).