3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxylic acid

C14H12O4S — CID 63798374

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H12O4S/c15-14(16)13-10(4-7-19-13)9-2-3-11-12(8-9)18-6-1-5-17-11/h2-4,7-8H,1,5-6H2,(H,15,16)
InChIKeyQHXGCYFAUYTORP-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.27
Rot. Bonds2

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxylic acid

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxylic acid (PubChem CID 63798374) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxylic acid
PubChem CID63798374
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H12O4S/c15-14(16)13-10(4-7-19-13)9-2-3-11-12(8-9)18-6-1-5-17-11/h2-4,7-8H,1,5-6H2,(H,15,16)
InChIKeyQHXGCYFAUYTORP-UHFFFAOYSA-N
XLogP3.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-5-carboxylic acid
CID 94700016
3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylic acid
CID 83971336
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-2-carboxylic acid
CID 79325530
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2-carboxylic acid
CID 79566785
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)thiophene-2-carboxylic acid
CID 115478733
(3-bromothiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 63797718
3-[4-(hydroxymethyl)phenyl]thiophene-2-carboxylic acid
CID 56965502
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82124091
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenoxy]acetic acid
CID 167810610
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid
CID 28948711
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol
CID 83128683
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)thiophene-2-carboxamide
CID 55388104

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxylic acid (CID 63798374) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxylic acid is O=C(O)c1sccc1-c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxylic acid?
The InChIKey is QHXGCYFAUYTORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S/c15-14(16)13-10(4-7-19-13)9-2-3-11-12(8-9)18-6-1-5-17-11/h2-4,7-8H,1,5-6H2,(H,15,16).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxylic acid?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxylic acid has a molecular weight of 276.31 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 63798374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).