2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one;hydrochloride

C30H35ClN2O6S2 — CID 88522137

IUPAC2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one;hydrochloride
SMILESCOc1ccc(OCCCN(C)CCOc2ccc3c(c2)OOC3)c(C2(SC)Sc3ccccc3N(C)C2=O)c1.Cl
InChIInChI=1S/C30H34N2O6S2.ClH/c1-31(15-17-35-23-11-10-21-20-37-38-27(21)19-23)14-7-16-36-26-13-12-22(34-3)18-24(26)30(39-4)29(33)32(2)25-8-5-6-9-28(25)40-30;/h5-6,8-13,18-19H,7,14-17,20H2,1-4H3;1H
InChIKeyNYLWQHVDLSTVOM-UHFFFAOYSA-N
MW619.21 g/mol
LogP6.01
Rot. Bonds12

About 2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one;hydrochloride

2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one;hydrochloride (PubChem CID 88522137) has the molecular formula C30H35ClN2O6S2 and a molecular weight of 619.21 g/mol. Its IUPAC name is 2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one;hydrochloride.

Molecular Properties

Compound Name2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one;hydrochloride
PubChem CID88522137
Molecular FormulaC30H35ClN2O6S2
Molecular Weight619.21 g/mol
Exact Mass618.16
IUPAC Name2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one;hydrochloride
SMILESCOc1ccc(OCCCN(C)CCOc2ccc3c(c2)OOC3)c(C2(SC)Sc3ccccc3N(C)C2=O)c1.Cl
InChIInChI=1S/C30H34N2O6S2.ClH/c1-31(15-17-35-23-11-10-21-20-37-38-27(21)19-23)14-7-16-36-26-13-12-22(34-3)18-24(26)30(39-4)29(33)32(2)25-8-5-6-9-28(25)40-30;/h5-6,8-13,18-19H,7,14-17,20H2,1-4H3;1H
InChIKeyNYLWQHVDLSTVOM-UHFFFAOYSA-N
XLogP6.01
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.21
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one;hydrochloride?
The IUPAC name of 2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one;hydrochloride (CID 88522137) is 2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one;hydrochloride.
What is the SMILES notation for 2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one;hydrochloride?
The canonical SMILES for 2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one;hydrochloride is COc1ccc(OCCCN(C)CCOc2ccc3c(c2)OOC3)c(C2(SC)Sc3ccccc3N(C)C2=O)c1.Cl.
What is the InChIKey of 2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one;hydrochloride?
The InChIKey is NYLWQHVDLSTVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O6S2.ClH/c1-31(15-17-35-23-11-10-21-20-37-38-27(21)19-23)14-7-16-36-26-13-12-22(34-3)18-24(26)30(39-4)29(33)32(2)25-8-5-6-9-28(25)40-30;/h5-6,8-13,18-19H,7,14-17,20H2,1-4H3;1H.
What are the key properties of 2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one;hydrochloride?
2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one;hydrochloride has a molecular weight of 619.21 g/mol, XLogP of 6.01, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-2-methylsulfanyl-1,4-benzothiazin-3-one;hydrochloride is sourced from PubChem (CID 88522137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).