2-(1,3-dihydroisoindol-2-yl)-5-oxothieno[3,2-b]pyran-6-carboxylic acid

C16H11NO4S — CID 139550187

IUPAC2-(1,3-dihydroisoindol-2-yl)-5-oxothieno[3,2-b]pyran-6-carboxylic acid
SMILESO=C(O)c1cc2sc(N3Cc4ccccc4C3)cc2oc1=O
InChIInChI=1S/C16H11NO4S/c18-15(19)11-5-13-12(21-16(11)20)6-14(22-13)17-7-9-3-1-2-4-10(9)8-17/h1-6H,7-8H2,(H,18,19)
InChIKeyHEHAMHJUYBERBS-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.07
Rot. Bonds2

About 2-(1,3-dihydroisoindol-2-yl)-5-oxothieno[3,2-b]pyran-6-carboxylic acid

2-(1,3-dihydroisoindol-2-yl)-5-oxothieno[3,2-b]pyran-6-carboxylic acid (PubChem CID 139550187) has the molecular formula C16H11NO4S and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-yl)-5-oxothieno[3,2-b]pyran-6-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-yl)-5-oxothieno[3,2-b]pyran-6-carboxylic acid
PubChem CID139550187
Molecular FormulaC16H11NO4S
Molecular Weight313.33 g/mol
Exact Mass313.04
IUPAC Name2-(1,3-dihydroisoindol-2-yl)-5-oxothieno[3,2-b]pyran-6-carboxylic acid
SMILESO=C(O)c1cc2sc(N3Cc4ccccc4C3)cc2oc1=O
InChIInChI=1S/C16H11NO4S/c18-15(19)11-5-13-12(21-16(11)20)6-14(22-13)17-7-9-3-1-2-4-10(9)8-17/h1-6H,7-8H2,(H,18,19)
InChIKeyHEHAMHJUYBERBS-UHFFFAOYSA-N
XLogP3.07
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-oxochromene-3-carboxylic acid
CID 161011590
2-oxochromene-3,6-dicarboxylic acid
CID 22966
2-oxobenzo[g]chromene-3-carboxylic acid
CID 11345462
7-morpholin-4-yl-2-oxochromene-3-carboxylic acid
CID 3469110
2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 158903943
2-[methyl(oxetan-3-ylmethyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 139550037
5-hydroxy-2-oxochromene-3-carboxylic acid
CID 91664855
[3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophen-2-yl]-cyclopropylmethanone
CID 103420026
methyl 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophene-2-carboxylate
CID 103420034
2-[(4-fluoro-3-methylbenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 159658515
methyl 2-[methyl(oxane-4-carbonyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate;2-[methyl(oxane-4-carbonyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 158504765
2-[(3,5-difluorophenyl)sulfonyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 139550313

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
The IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-5-oxothieno[3,2-b]pyran-6-carboxylic acid (CID 139550187) is 2-(1,3-dihydroisoindol-2-yl)-5-oxothieno[3,2-b]pyran-6-carboxylic acid.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-yl)-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-yl)-5-oxothieno[3,2-b]pyran-6-carboxylic acid is O=C(O)c1cc2sc(N3Cc4ccccc4C3)cc2oc1=O.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-yl)-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
The InChIKey is HEHAMHJUYBERBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4S/c18-15(19)11-5-13-12(21-16(11)20)6-14(22-13)17-7-9-3-1-2-4-10(9)8-17/h1-6H,7-8H2,(H,18,19).
What are the key properties of 2-(1,3-dihydroisoindol-2-yl)-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
2-(1,3-dihydroisoindol-2-yl)-5-oxothieno[3,2-b]pyran-6-carboxylic acid has a molecular weight of 313.33 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-yl)-5-oxothieno[3,2-b]pyran-6-carboxylic acid is sourced from PubChem (CID 139550187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).