2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-7-propan-2-yloxy-2,5-dihydro-1-benzoxepine-3-carboxylic acid

C26H24O6S — CID 142247614

IUPAC2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-7-propan-2-yloxy-2,5-dihydro-1-benzoxepine-3-carboxylic acid
SMILESCc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc3C2)s1
InChIInChI=1S/C26H24O6S/c1-14(2)31-18-6-8-20-17(10-18)11-19(23-9-4-15(3)33-23)24(26(27)28)25(32-20)16-5-7-21-22(12-16)30-13-29-21/h4-10,12,14,25H,11,13H2,1-3H3,(H,27,28)
InChIKeyJPRBEBGLPIOZHU-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.79
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-7-propan-2-yloxy-2,5-dihydro-1-benzoxepine-3-carboxylic acid

2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-7-propan-2-yloxy-2,5-dihydro-1-benzoxepine-3-carboxylic acid (PubChem CID 142247614) has the molecular formula C26H24O6S and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-7-propan-2-yloxy-2,5-dihydro-1-benzoxepine-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-7-propan-2-yloxy-2,5-dihydro-1-benzoxepine-3-carboxylic acid
PubChem CID142247614
Molecular FormulaC26H24O6S
Molecular Weight464.54 g/mol
Exact Mass464.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-7-propan-2-yloxy-2,5-dihydro-1-benzoxepine-3-carboxylic acid
SMILESCc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc3C2)s1
InChIInChI=1S/C26H24O6S/c1-14(2)31-18-6-8-20-17(10-18)11-19(23-9-4-15(3)33-23)24(26(27)28)25(32-20)16-5-7-21-22(12-16)30-13-29-21/h4-10,12,14,25H,11,13H2,1-3H3,(H,27,28)
InChIKeyJPRBEBGLPIOZHU-UHFFFAOYSA-N
XLogP5.79
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-7-propan-2-yloxy-2,5-dihydro-1-benzoxepine-3-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-7-propan-2-yloxy-2,5-dihydro-1-benzoxepine-3-carboxylic acid (CID 142247614) is 2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-7-propan-2-yloxy-2,5-dihydro-1-benzoxepine-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-7-propan-2-yloxy-2,5-dihydro-1-benzoxepine-3-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-7-propan-2-yloxy-2,5-dihydro-1-benzoxepine-3-carboxylic acid is Cc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc3C2)s1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-7-propan-2-yloxy-2,5-dihydro-1-benzoxepine-3-carboxylic acid?
The InChIKey is JPRBEBGLPIOZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O6S/c1-14(2)31-18-6-8-20-17(10-18)11-19(23-9-4-15(3)33-23)24(26(27)28)25(32-20)16-5-7-21-22(12-16)30-13-29-21/h4-10,12,14,25H,11,13H2,1-3H3,(H,27,28).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-7-propan-2-yloxy-2,5-dihydro-1-benzoxepine-3-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-7-propan-2-yloxy-2,5-dihydro-1-benzoxepine-3-carboxylic acid has a molecular weight of 464.54 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-7-propan-2-yloxy-2,5-dihydro-1-benzoxepine-3-carboxylic acid is sourced from PubChem (CID 142247614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).