4-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

C14H15NO5S3 — CID 14392113

IUPAC4-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCOc1ccc(C2CCS(=O)(=O)c3sc(S(N)(=O)=O)cc32)cc1
InChIInChI=1S/C14H15NO5S3/c1-20-10-4-2-9(3-5-10)11-6-7-22(16,17)14-12(11)8-13(21-14)23(15,18)19/h2-5,8,11H,6-7H2,1H3,(H2,15,18,19)
InChIKeyLLKZFGPEGKFYJG-UHFFFAOYSA-N
MW373.48 g/mol
LogP1.71
Rot. Bonds3

About 4-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

4-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 14392113) has the molecular formula C14H15NO5S3 and a molecular weight of 373.48 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID14392113
Molecular FormulaC14H15NO5S3
Molecular Weight373.48 g/mol
Exact Mass373.01
IUPAC Name4-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCOc1ccc(C2CCS(=O)(=O)c3sc(S(N)(=O)=O)cc32)cc1
InChIInChI=1S/C14H15NO5S3/c1-20-10-4-2-9(3-5-10)11-6-7-22(16,17)14-12(11)8-13(21-14)23(15,18)19/h2-5,8,11H,6-7H2,1H3,(H2,15,18,19)
InChIKeyLLKZFGPEGKFYJG-UHFFFAOYSA-N
XLogP1.71
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of 4-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 14392113) is 4-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for 4-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for 4-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is COc1ccc(C2CCS(=O)(=O)c3sc(S(N)(=O)=O)cc32)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is LLKZFGPEGKFYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S3/c1-20-10-4-2-9(3-5-10)11-6-7-22(16,17)14-12(11)8-13(21-14)23(15,18)19/h2-5,8,11H,6-7H2,1H3,(H2,15,18,19).
What are the key properties of 4-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
4-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 373.48 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 14392113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).