3-[(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)methyl]benzoic acid

C23H19NO3S — CID 71578312

IUPAC3-[(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)CC(c3ccccc3)Sc3ccccc32)c1
InChIInChI=1S/C23H19NO3S/c25-22-14-21(17-8-2-1-3-9-17)28-20-12-5-4-11-19(20)24(22)15-16-7-6-10-18(13-16)23(26)27/h1-13,21H,14-15H2,(H,26,27)
InChIKeyMBQZCRIKUPDPSI-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.16
Rot. Bonds4

About 3-[(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)methyl]benzoic acid

3-[(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)methyl]benzoic acid (PubChem CID 71578312) has the molecular formula C23H19NO3S and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-[(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)methyl]benzoic acid
PubChem CID71578312
Molecular FormulaC23H19NO3S
Molecular Weight389.48 g/mol
Exact Mass389.11
IUPAC Name3-[(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)CC(c3ccccc3)Sc3ccccc32)c1
InChIInChI=1S/C23H19NO3S/c25-22-14-21(17-8-2-1-3-9-17)28-20-12-5-4-11-19(20)24(22)15-16-7-6-10-18(13-16)23(26)27/h1-13,21H,14-15H2,(H,26,27)
InChIKeyMBQZCRIKUPDPSI-UHFFFAOYSA-N
XLogP5.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)methyl]benzoic acid?
The IUPAC name of 3-[(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)methyl]benzoic acid (CID 71578312) is 3-[(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)methyl]benzoic acid is O=C(O)c1cccc(CN2C(=O)CC(c3ccccc3)Sc3ccccc32)c1.
What is the InChIKey of 3-[(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)methyl]benzoic acid?
The InChIKey is MBQZCRIKUPDPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3S/c25-22-14-21(17-8-2-1-3-9-17)28-20-12-5-4-11-19(20)24(22)15-16-7-6-10-18(13-16)23(26)27/h1-13,21H,14-15H2,(H,26,27).
What are the key properties of 3-[(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)methyl]benzoic acid?
3-[(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)methyl]benzoic acid has a molecular weight of 389.48 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)methyl]benzoic acid is sourced from PubChem (CID 71578312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).