[(2R,3R)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate

C31H35N2O6S+ — CID 18611952

IUPAC[(2R,3R)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate
SMILESCOc1ccc([C@H]2Sc3ccccc3[N+](C)(CCN(C)CCc3ccc4c(c3)OCO4)C(=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C31H35N2O6S/c1-21(34)39-29-30(23-10-12-24(36-4)13-11-23)40-28-8-6-5-7-25(28)33(3,31(29)35)18-17-32(2)16-15-22-9-14-26-27(19-22)38-20-37-26/h5-14,19,29-30H,15-18,20H2,1-4H3/q+1/t29-,30+,33?/m0/s1
InChIKeyHVDRXIYZMIVMNV-DPRQTADFSA-N
MW563.70 g/mol
LogP4.84
Rot. Bonds9

About [(2R,3R)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate

[(2R,3R)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate (PubChem CID 18611952) has the molecular formula C31H35N2O6S+ and a molecular weight of 563.70 g/mol. Its IUPAC name is [(2R,3R)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate
PubChem CID18611952
Molecular FormulaC31H35N2O6S+
Molecular Weight563.70 g/mol
Exact Mass563.22
IUPAC Name[(2R,3R)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate
SMILESCOc1ccc([C@H]2Sc3ccccc3[N+](C)(CCN(C)CCc3ccc4c(c3)OCO4)C(=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C31H35N2O6S/c1-21(34)39-29-30(23-10-12-24(36-4)13-11-23)40-28-8-6-5-7-25(28)33(3,31(29)35)18-17-32(2)16-15-22-9-14-26-27(19-22)38-20-37-26/h5-14,19,29-30H,15-18,20H2,1-4H3/q+1/t29-,30+,33?/m0/s1
InChIKeyHVDRXIYZMIVMNV-DPRQTADFSA-N
XLogP4.84
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate?
The IUPAC name of [(2R,3R)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate (CID 18611952) is [(2R,3R)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate.
What is the SMILES notation for [(2R,3R)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate?
The canonical SMILES for [(2R,3R)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate is COc1ccc([C@H]2Sc3ccccc3[N+](C)(CCN(C)CCc3ccc4c(c3)OCO4)C(=O)[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(2R,3R)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate?
The InChIKey is HVDRXIYZMIVMNV-DPRQTADFSA-N. The full InChI is InChI=1S/C31H35N2O6S/c1-21(34)39-29-30(23-10-12-24(36-4)13-11-23)40-28-8-6-5-7-25(28)33(3,31(29)35)18-17-32(2)16-15-22-9-14-26-27(19-22)38-20-37-26/h5-14,19,29-30H,15-18,20H2,1-4H3/q+1/t29-,30+,33?/m0/s1.
What are the key properties of [(2R,3R)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate?
[(2R,3R)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate has a molecular weight of 563.70 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate is sourced from PubChem (CID 18611952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).