[(2R,3R)-5-[2-(dimethylamino)ethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid

C20H23N3O3S — CID 68604756

IUPAC[(2R,3R)-5-[2-(dimethylamino)ethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid
SMILESCN(C)CCN1C(=O)[C@@H](NC(=O)O)[C@@H](c2ccccc2)Sc2ccccc21
InChIInChI=1S/C20H23N3O3S/c1-22(2)12-13-23-15-10-6-7-11-16(15)27-18(14-8-4-3-5-9-14)17(19(23)24)21-20(25)26/h3-11,17-18,21H,12-13H2,1-2H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyKJORNYPFONNJDT-ZWKOTPCHSA-N
MW385.49 g/mol
LogP3.06
Rot. Bonds5

About [(2R,3R)-5-[2-(dimethylamino)ethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid

[(2R,3R)-5-[2-(dimethylamino)ethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid (PubChem CID 68604756) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is [(2R,3R)-5-[2-(dimethylamino)ethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2R,3R)-5-[2-(dimethylamino)ethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid
PubChem CID68604756
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name[(2R,3R)-5-[2-(dimethylamino)ethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid
SMILESCN(C)CCN1C(=O)[C@@H](NC(=O)O)[C@@H](c2ccccc2)Sc2ccccc21
InChIInChI=1S/C20H23N3O3S/c1-22(2)12-13-23-15-10-6-7-11-16(15)27-18(14-8-4-3-5-9-14)17(19(23)24)21-20(25)26/h3-11,17-18,21H,12-13H2,1-2H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyKJORNYPFONNJDT-ZWKOTPCHSA-N
XLogP3.06
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-5-[2-(dimethylamino)ethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid?
The IUPAC name of [(2R,3R)-5-[2-(dimethylamino)ethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid (CID 68604756) is [(2R,3R)-5-[2-(dimethylamino)ethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid.
What is the SMILES notation for [(2R,3R)-5-[2-(dimethylamino)ethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid?
The canonical SMILES for [(2R,3R)-5-[2-(dimethylamino)ethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid is CN(C)CCN1C(=O)[C@@H](NC(=O)O)[C@@H](c2ccccc2)Sc2ccccc21.
What is the InChIKey of [(2R,3R)-5-[2-(dimethylamino)ethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid?
The InChIKey is KJORNYPFONNJDT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-22(2)12-13-23-15-10-6-7-11-16(15)27-18(14-8-4-3-5-9-14)17(19(23)24)21-20(25)26/h3-11,17-18,21H,12-13H2,1-2H3,(H,25,26)/t17-,18+/m0/s1.
What are the key properties of [(2R,3R)-5-[2-(dimethylamino)ethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid?
[(2R,3R)-5-[2-(dimethylamino)ethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid has a molecular weight of 385.49 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-5-[2-(dimethylamino)ethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamic acid is sourced from PubChem (CID 68604756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).