3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;N-methyl-1-phenylmethanamine

C29H36N2O4S — CID 70118087

IUPAC3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;N-methyl-1-phenylmethanamine
SMILESCCOC(Cc1ccc(OCCN2CCSc3ccccc32)cc1)C(=O)O.CNCc1ccccc1
InChIInChI=1S/C21H25NO4S.C8H11N/c1-2-25-19(21(23)24)15-16-7-9-17(10-8-16)26-13-11-22-12-14-27-20-6-4-3-5-18(20)22;1-9-7-8-5-3-2-4-6-8/h3-10,19H,2,11-15H2,1H3,(H,23,24);2-6,9H,7H2,1H3
InChIKeyVPBWGHWEDVFYHH-UHFFFAOYSA-N
MW508.68 g/mol
LogP5.12
Rot. Bonds11

About 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;N-methyl-1-phenylmethanamine

3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;N-methyl-1-phenylmethanamine (PubChem CID 70118087) has the molecular formula C29H36N2O4S and a molecular weight of 508.68 g/mol. Its IUPAC name is 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;N-methyl-1-phenylmethanamine.

Molecular Properties

Compound Name3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;N-methyl-1-phenylmethanamine
PubChem CID70118087
Molecular FormulaC29H36N2O4S
Molecular Weight508.68 g/mol
Exact Mass508.24
IUPAC Name3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;N-methyl-1-phenylmethanamine
SMILESCCOC(Cc1ccc(OCCN2CCSc3ccccc32)cc1)C(=O)O.CNCc1ccccc1
InChIInChI=1S/C21H25NO4S.C8H11N/c1-2-25-19(21(23)24)15-16-7-9-17(10-8-16)26-13-11-22-12-14-27-20-6-4-3-5-18(20)22;1-9-7-8-5-3-2-4-6-8/h3-10,19H,2,11-15H2,1H3,(H,23,24);2-6,9H,7H2,1H3
InChIKeyVPBWGHWEDVFYHH-UHFFFAOYSA-N
XLogP5.12
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;N-methyl-1-phenylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-3-ethoxybutan-2-one
CID 21036293
methyl 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoate
CID 22593921
N-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-methylpropanamide
CID 20671856
(2R)-3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 71123587
3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 71123642
3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-1-ethoxypropan-1-ol
CID 68885105
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 159423335
ethyl 3-[6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoate
CID 139935806
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
2-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanamide
CID 139909373
[2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl] 2-ethoxypropanoate
CID 70038415

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;N-methyl-1-phenylmethanamine?
The IUPAC name of 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;N-methyl-1-phenylmethanamine (CID 70118087) is 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;N-methyl-1-phenylmethanamine.
What is the SMILES notation for 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;N-methyl-1-phenylmethanamine?
The canonical SMILES for 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;N-methyl-1-phenylmethanamine is CCOC(Cc1ccc(OCCN2CCSc3ccccc32)cc1)C(=O)O.CNCc1ccccc1.
What is the InChIKey of 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;N-methyl-1-phenylmethanamine?
The InChIKey is VPBWGHWEDVFYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S.C8H11N/c1-2-25-19(21(23)24)15-16-7-9-17(10-8-16)26-13-11-22-12-14-27-20-6-4-3-5-18(20)22;1-9-7-8-5-3-2-4-6-8/h3-10,19H,2,11-15H2,1H3,(H,23,24);2-6,9H,7H2,1H3.
What are the key properties of 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;N-methyl-1-phenylmethanamine?
3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;N-methyl-1-phenylmethanamine has a molecular weight of 508.68 g/mol, XLogP of 5.12, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;N-methyl-1-phenylmethanamine is sourced from PubChem (CID 70118087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).