4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4-oxothiochromen-2-yl]benzenesulfonamide

C24H19NO3S3 — CID 142639341

IUPAC4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4-oxothiochromen-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2sc3ccccc3c(=O)c2-c2ccc3c(c2)CCCS3)cc1
InChIInChI=1S/C24H19NO3S3/c25-31(27,28)18-10-7-15(8-11-18)24-22(23(26)19-5-1-2-6-21(19)30-24)17-9-12-20-16(14-17)4-3-13-29-20/h1-2,5-12,14H,3-4,13H2,(H2,25,27,28)
InChIKeyYNERFFZSTVFLGV-UHFFFAOYSA-N
MW465.62 g/mol
LogP5.28
Rot. Bonds3

About 4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4-oxothiochromen-2-yl]benzenesulfonamide

4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4-oxothiochromen-2-yl]benzenesulfonamide (PubChem CID 142639341) has the molecular formula C24H19NO3S3 and a molecular weight of 465.62 g/mol. Its IUPAC name is 4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4-oxothiochromen-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4-oxothiochromen-2-yl]benzenesulfonamide
PubChem CID142639341
Molecular FormulaC24H19NO3S3
Molecular Weight465.62 g/mol
Exact Mass465.05
IUPAC Name4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4-oxothiochromen-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2sc3ccccc3c(=O)c2-c2ccc3c(c2)CCCS3)cc1
InChIInChI=1S/C24H19NO3S3/c25-31(27,28)18-10-7-15(8-11-18)24-22(23(26)19-5-1-2-6-21(19)30-24)17-9-12-20-16(14-17)4-3-13-29-20/h1-2,5-12,14H,3-4,13H2,(H2,25,27,28)
InChIKeyYNERFFZSTVFLGV-UHFFFAOYSA-N
XLogP5.28
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4-oxothiochromen-2-yl]benzenesulfonamide with MolForge

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Related Compounds

4-[3-(4-ethylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide
CID 142639581
4-[3-(6-methyl-3-pyridinyl)-4-oxothiochromen-2-yl]benzenesulfonamide
CID 142639324
4-[3-(1-benzofuran-2-yl)-4-oxothiochromen-2-yl]benzenesulfonamide
CID 142639198
4-[3-(2-chloro-4-methylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide
CID 142639322
4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4H-chromen-2-yl]benzenesulfonamide
CID 142639383
3-(3,4-dimethoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639417
3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639321
3-(4-ethylphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639276
3-(3-ethyl-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639574
3-(2-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639457
3-(2-chlorophenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639463
3-(2,4-dimethylthiophen-3-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639462

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4-oxothiochromen-2-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4-oxothiochromen-2-yl]benzenesulfonamide (CID 142639341) is 4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4-oxothiochromen-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4-oxothiochromen-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4-oxothiochromen-2-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2sc3ccccc3c(=O)c2-c2ccc3c(c2)CCCS3)cc1.
What is the InChIKey of 4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4-oxothiochromen-2-yl]benzenesulfonamide?
The InChIKey is YNERFFZSTVFLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO3S3/c25-31(27,28)18-10-7-15(8-11-18)24-22(23(26)19-5-1-2-6-21(19)30-24)17-9-12-20-16(14-17)4-3-13-29-20/h1-2,5-12,14H,3-4,13H2,(H2,25,27,28).
What are the key properties of 4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4-oxothiochromen-2-yl]benzenesulfonamide?
4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4-oxothiochromen-2-yl]benzenesulfonamide has a molecular weight of 465.62 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4-oxothiochromen-2-yl]benzenesulfonamide is sourced from PubChem (CID 142639341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).