[(2S,3S)-5-[2-[2-[3-(dimethylamino)phenyl]ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

C31H37N3O4S — CID 67936639

IUPAC[(2S,3S)-5-[2-[2-[3-(dimethylamino)phenyl]ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILESCOc1ccc([C@H]2Sc3ccccc3N(CCN(C)CCc3cccc(N(C)C)c3)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C31H37N3O4S/c1-22(35)38-29-30(24-13-15-26(37-5)16-14-24)39-28-12-7-6-11-27(28)34(31(29)36)20-19-33(4)18-17-23-9-8-10-25(21-23)32(2)3/h6-16,21,29-30H,17-20H2,1-5H3/t29-,30-/m1/s1
InChIKeyQPZOHLSANVHDGJ-LOYHVIPDSA-N
MW547.72 g/mol
LogP5.05
Rot. Bonds10

About [(2S,3S)-5-[2-[2-[3-(dimethylamino)phenyl]ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

[(2S,3S)-5-[2-[2-[3-(dimethylamino)phenyl]ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (PubChem CID 67936639) has the molecular formula C31H37N3O4S and a molecular weight of 547.72 g/mol. Its IUPAC name is [(2S,3S)-5-[2-[2-[3-(dimethylamino)phenyl]ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-5-[2-[2-[3-(dimethylamino)phenyl]ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
PubChem CID67936639
Molecular FormulaC31H37N3O4S
Molecular Weight547.72 g/mol
Exact Mass547.25
IUPAC Name[(2S,3S)-5-[2-[2-[3-(dimethylamino)phenyl]ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILESCOc1ccc([C@H]2Sc3ccccc3N(CCN(C)CCc3cccc(N(C)C)c3)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C31H37N3O4S/c1-22(35)38-29-30(24-13-15-26(37-5)16-14-24)39-28-12-7-6-11-27(28)34(31(29)36)20-19-33(4)18-17-23-9-8-10-25(21-23)32(2)3/h6-16,21,29-30H,17-20H2,1-5H3/t29-,30-/m1/s1
InChIKeyQPZOHLSANVHDGJ-LOYHVIPDSA-N
XLogP5.05
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.72
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-5-[2-[2-[3-(dimethylamino)phenyl]ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The IUPAC name of [(2S,3S)-5-[2-[2-[3-(dimethylamino)phenyl]ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (CID 67936639) is [(2S,3S)-5-[2-[2-[3-(dimethylamino)phenyl]ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-5-[2-[2-[3-(dimethylamino)phenyl]ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The canonical SMILES for [(2S,3S)-5-[2-[2-[3-(dimethylamino)phenyl]ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is COc1ccc([C@H]2Sc3ccccc3N(CCN(C)CCc3cccc(N(C)C)c3)C(=O)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(2S,3S)-5-[2-[2-[3-(dimethylamino)phenyl]ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The InChIKey is QPZOHLSANVHDGJ-LOYHVIPDSA-N. The full InChI is InChI=1S/C31H37N3O4S/c1-22(35)38-29-30(24-13-15-26(37-5)16-14-24)39-28-12-7-6-11-27(28)34(31(29)36)20-19-33(4)18-17-23-9-8-10-25(21-23)32(2)3/h6-16,21,29-30H,17-20H2,1-5H3/t29-,30-/m1/s1.
What are the key properties of [(2S,3S)-5-[2-[2-[3-(dimethylamino)phenyl]ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
[(2S,3S)-5-[2-[2-[3-(dimethylamino)phenyl]ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate has a molecular weight of 547.72 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-5-[2-[2-[3-(dimethylamino)phenyl]ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is sourced from PubChem (CID 67936639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).