6-methoxy-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]hexanoic acid

C24H31NO6S — CID 123228559

IUPAC6-methoxy-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]hexanoic acid
SMILESCOCCCC(CC(=O)O)c1ccc(C)c(CN2CC(C)Oc3ccccc3S2(=O)=O)c1
InChIInChI=1S/C24H31NO6S/c1-17-10-11-20(19(14-24(26)27)7-6-12-30-3)13-21(17)16-25-15-18(2)31-22-8-4-5-9-23(22)32(25,28)29/h4-5,8-11,13,18-19H,6-7,12,14-16H2,1-3H3,(H,26,27)
InChIKeyUGALCWYPMZIMJQ-UHFFFAOYSA-N
MW461.58 g/mol
LogP3.95
Rot. Bonds9

About 6-methoxy-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]hexanoic acid

6-methoxy-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]hexanoic acid (PubChem CID 123228559) has the molecular formula C24H31NO6S and a molecular weight of 461.58 g/mol. Its IUPAC name is 6-methoxy-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]hexanoic acid.

Molecular Properties

Compound Name6-methoxy-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]hexanoic acid
PubChem CID123228559
Molecular FormulaC24H31NO6S
Molecular Weight461.58 g/mol
Exact Mass461.19
IUPAC Name6-methoxy-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]hexanoic acid
SMILESCOCCCC(CC(=O)O)c1ccc(C)c(CN2CC(C)Oc3ccccc3S2(=O)=O)c1
InChIInChI=1S/C24H31NO6S/c1-17-10-11-20(19(14-24(26)27)7-6-12-30-3)13-21(17)16-25-15-18(2)31-22-8-4-5-9-23(22)32(25,28)29/h4-5,8-11,13,18-19H,6-7,12,14-16H2,1-3H3,(H,26,27)
InChIKeyUGALCWYPMZIMJQ-UHFFFAOYSA-N
XLogP3.95
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]hexanoic acid?
The IUPAC name of 6-methoxy-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]hexanoic acid (CID 123228559) is 6-methoxy-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]hexanoic acid.
What is the SMILES notation for 6-methoxy-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]hexanoic acid?
The canonical SMILES for 6-methoxy-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]hexanoic acid is COCCCC(CC(=O)O)c1ccc(C)c(CN2CC(C)Oc3ccccc3S2(=O)=O)c1.
What is the InChIKey of 6-methoxy-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]hexanoic acid?
The InChIKey is UGALCWYPMZIMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6S/c1-17-10-11-20(19(14-24(26)27)7-6-12-30-3)13-21(17)16-25-15-18(2)31-22-8-4-5-9-23(22)32(25,28)29/h4-5,8-11,13,18-19H,6-7,12,14-16H2,1-3H3,(H,26,27).
What are the key properties of 6-methoxy-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]hexanoic acid?
6-methoxy-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]hexanoic acid has a molecular weight of 461.58 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]hexanoic acid is sourced from PubChem (CID 123228559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).