methyl 4-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutanoate

C23H29NO4S — CID 71123635

IUPACmethyl 4-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutanoate
SMILESCCOC(CC(=O)OC)Cc1ccc(OC(C)N2CCSc3ccccc32)cc1
InChIInChI=1S/C23H29NO4S/c1-4-27-20(16-23(25)26-3)15-18-9-11-19(12-10-18)28-17(2)24-13-14-29-22-8-6-5-7-21(22)24/h5-12,17,20H,4,13-16H2,1-3H3
InChIKeySNAFSKXUVMGHNO-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.53
Rot. Bonds9

About methyl 4-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutanoate

methyl 4-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutanoate (PubChem CID 71123635) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is methyl 4-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutanoate
PubChem CID71123635
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Namemethyl 4-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutanoate
SMILESCCOC(CC(=O)OC)Cc1ccc(OC(C)N2CCSc3ccccc32)cc1
InChIInChI=1S/C23H29NO4S/c1-4-27-20(16-23(25)26-3)15-18-9-11-19(12-10-18)28-17(2)24-13-14-29-22-8-6-5-7-21(22)24/h5-12,17,20H,4,13-16H2,1-3H3
InChIKeySNAFSKXUVMGHNO-UHFFFAOYSA-N
XLogP4.53
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutanoate?
The IUPAC name of methyl 4-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutanoate (CID 71123635) is methyl 4-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutanoate.
What is the SMILES notation for methyl 4-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutanoate?
The canonical SMILES for methyl 4-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutanoate is CCOC(CC(=O)OC)Cc1ccc(OC(C)N2CCSc3ccccc32)cc1.
What is the InChIKey of methyl 4-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutanoate?
The InChIKey is SNAFSKXUVMGHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-4-27-20(16-23(25)26-3)15-18-9-11-19(12-10-18)28-17(2)24-13-14-29-22-8-6-5-7-21(22)24/h5-12,17,20H,4,13-16H2,1-3H3.
What are the key properties of methyl 4-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutanoate?
methyl 4-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutanoate has a molecular weight of 415.56 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutanoate is sourced from PubChem (CID 71123635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).