2-[(2R,3R)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-[2-(3-methylphenyl)ethyl]azanium iodide

C31H37IN2O4S — CID 67936845

IUPAC2-[(2R,3R)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-[2-(3-methylphenyl)ethyl]azanium iodide
SMILESCOc1ccc([C@@H]2Sc3ccccc3N(CC[N+](C)(C)CCc3cccc(C)c3)C(=O)[C@H]2OC(C)=O)cc1.[I-]
InChIInChI=1S/C31H37N2O4S.HI/c1-22-9-8-10-24(21-22)17-19-33(3,4)20-18-32-27-11-6-7-12-28(27)38-30(29(31(32)35)37-23(2)34)25-13-15-26(36-5)16-14-25;/h6-16,21,29-30H,17-20H2,1-5H3;1H/q+1;/p-1/t29-,30-;/m0./s1
InChIKeyFMLNEUUSEGTXOE-PNHSAAKESA-M
MW660.62 g/mol
LogP2.44
Rot. Bonds9

About 2-[(2R,3R)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-[2-(3-methylphenyl)ethyl]azanium iodide

2-[(2R,3R)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-[2-(3-methylphenyl)ethyl]azanium iodide (PubChem CID 67936845) has the molecular formula C31H37IN2O4S and a molecular weight of 660.62 g/mol. Its IUPAC name is 2-[(2R,3R)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-[2-(3-methylphenyl)ethyl]azanium iodide.

Molecular Properties

Compound Name2-[(2R,3R)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-[2-(3-methylphenyl)ethyl]azanium iodide
PubChem CID67936845
Molecular FormulaC31H37IN2O4S
Molecular Weight660.62 g/mol
Exact Mass660.15
IUPAC Name2-[(2R,3R)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-[2-(3-methylphenyl)ethyl]azanium iodide
SMILESCOc1ccc([C@@H]2Sc3ccccc3N(CC[N+](C)(C)CCc3cccc(C)c3)C(=O)[C@H]2OC(C)=O)cc1.[I-]
InChIInChI=1S/C31H37N2O4S.HI/c1-22-9-8-10-24(21-22)17-19-33(3,4)20-18-32-27-11-6-7-12-28(27)38-30(29(31(32)35)37-23(2)34)25-13-15-26(36-5)16-14-25;/h6-16,21,29-30H,17-20H2,1-5H3;1H/q+1;/p-1/t29-,30-;/m0./s1
InChIKeyFMLNEUUSEGTXOE-PNHSAAKESA-M
XLogP2.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.62
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-[2-(3-methylphenyl)ethyl]azanium iodide?
The IUPAC name of 2-[(2R,3R)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-[2-(3-methylphenyl)ethyl]azanium iodide (CID 67936845) is 2-[(2R,3R)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-[2-(3-methylphenyl)ethyl]azanium iodide.
What is the SMILES notation for 2-[(2R,3R)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-[2-(3-methylphenyl)ethyl]azanium iodide?
The canonical SMILES for 2-[(2R,3R)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-[2-(3-methylphenyl)ethyl]azanium iodide is COc1ccc([C@@H]2Sc3ccccc3N(CC[N+](C)(C)CCc3cccc(C)c3)C(=O)[C@H]2OC(C)=O)cc1.[I-].
What is the InChIKey of 2-[(2R,3R)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-[2-(3-methylphenyl)ethyl]azanium iodide?
The InChIKey is FMLNEUUSEGTXOE-PNHSAAKESA-M. The full InChI is InChI=1S/C31H37N2O4S.HI/c1-22-9-8-10-24(21-22)17-19-33(3,4)20-18-32-27-11-6-7-12-28(27)38-30(29(31(32)35)37-23(2)34)25-13-15-26(36-5)16-14-25;/h6-16,21,29-30H,17-20H2,1-5H3;1H/q+1;/p-1/t29-,30-;/m0./s1.
What are the key properties of 2-[(2R,3R)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-[2-(3-methylphenyl)ethyl]azanium iodide?
2-[(2R,3R)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-[2-(3-methylphenyl)ethyl]azanium iodide has a molecular weight of 660.62 g/mol, XLogP of 2.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-[2-(3-methylphenyl)ethyl]azanium iodide is sourced from PubChem (CID 67936845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).