6-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C18H16O5S — CID 167960702

IUPAC6-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1COc2ccc(-c3ccc4c(c3)CCS4(=O)=O)cc2C1
InChIInChI=1S/C18H16O5S/c19-18(20)15-9-14-8-11(1-3-16(14)23-10-15)12-2-4-17-13(7-12)5-6-24(17,21)22/h1-4,7-8,15H,5-6,9-10H2,(H,19,20)
InChIKeyDLKHXXVHKIJNMF-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.32
Rot. Bonds2

About 6-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid

6-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 167960702) has the molecular formula C18H16O5S and a molecular weight of 344.39 g/mol. Its IUPAC name is 6-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID167960702
Molecular FormulaC18H16O5S
Molecular Weight344.39 g/mol
Exact Mass344.07
IUPAC Name6-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1COc2ccc(-c3ccc4c(c3)CCS4(=O)=O)cc2C1
InChIInChI=1S/C18H16O5S/c19-18(20)15-9-14-8-11(1-3-16(14)23-10-15)12-2-4-17-13(7-12)5-6-24(17,21)22/h1-4,7-8,15H,5-6,9-10H2,(H,19,20)
InChIKeyDLKHXXVHKIJNMF-UHFFFAOYSA-N
XLogP2.32
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid with MolForge

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Related Compounds

6-[5-(methoxymethyl)thiophen-3-yl]-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 167796674
(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 7061285
3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408
(3S)-6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 98119594
6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 58164198
6,7-dimethyl-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 82610365
6-[3-(imidazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 167843552
5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrrolidine-3-carboxylic acid
CID 117451512
6-(cyclopropylsulfamoyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 16788179
6-amino-3,4-dihydro-2H-chromene-3-carboxamide
CID 43209471
5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine
CID 117376014
5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-N-phenyl-1,2,4-oxadiazol-3-amine
CID 167980336

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 167960702) is 6-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid is O=C(O)C1COc2ccc(-c3ccc4c(c3)CCS4(=O)=O)cc2C1.
What is the InChIKey of 6-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is DLKHXXVHKIJNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5S/c19-18(20)15-9-14-8-11(1-3-16(14)23-10-15)12-2-4-17-13(7-12)5-6-24(17,21)22/h1-4,7-8,15H,5-6,9-10H2,(H,19,20).
What are the key properties of 6-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 344.39 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 167960702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).