6-[ethyl-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamoyl]pyridine-2-carboxylic acid;hydrochloride

C17H20ClN3O7S3 — CID 45264733

IUPAC6-[ethyl-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamoyl]pyridine-2-carboxylic acid;hydrochloride
SMILESCCN(C(=O)c1cccc(C(=O)O)n1)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIInChI=1S/C17H19N3O7S3.ClH/c1-3-20(15(21)11-5-4-6-12(19-11)16(22)23)13-7-9(2)29(24,25)17-10(13)8-14(28-17)30(18,26)27;/h4-6,8-9,13H,3,7H2,1-2H3,(H,22,23)(H2,18,26,27);1H
InChIKeyAHNZRIFOIBXRRK-UHFFFAOYSA-N
MW510.02 g/mol
LogP1.68
Rot. Bonds5

About 6-[ethyl-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamoyl]pyridine-2-carboxylic acid;hydrochloride

6-[ethyl-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamoyl]pyridine-2-carboxylic acid;hydrochloride (PubChem CID 45264733) has the molecular formula C17H20ClN3O7S3 and a molecular weight of 510.02 g/mol. Its IUPAC name is 6-[ethyl-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamoyl]pyridine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6-[ethyl-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamoyl]pyridine-2-carboxylic acid;hydrochloride
PubChem CID45264733
Molecular FormulaC17H20ClN3O7S3
Molecular Weight510.02 g/mol
Exact Mass509.02
IUPAC Name6-[ethyl-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamoyl]pyridine-2-carboxylic acid;hydrochloride
SMILESCCN(C(=O)c1cccc(C(=O)O)n1)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIInChI=1S/C17H19N3O7S3.ClH/c1-3-20(15(21)11-5-4-6-12(19-11)16(22)23)13-7-9(2)29(24,25)17-10(13)8-14(28-17)30(18,26)27;/h4-6,8-9,13H,3,7H2,1-2H3,(H,22,23)(H2,18,26,27);1H
InChIKeyAHNZRIFOIBXRRK-UHFFFAOYSA-N
XLogP1.68
TPSA164.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.02
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[ethyl-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamoyl]pyridine-2-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[ethyl-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamoyl]pyridine-2-carboxylic acid;hydrochloride?
The IUPAC name of 6-[ethyl-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamoyl]pyridine-2-carboxylic acid;hydrochloride (CID 45264733) is 6-[ethyl-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamoyl]pyridine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 6-[ethyl-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamoyl]pyridine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 6-[ethyl-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamoyl]pyridine-2-carboxylic acid;hydrochloride is CCN(C(=O)c1cccc(C(=O)O)n1)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl.
What is the InChIKey of 6-[ethyl-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamoyl]pyridine-2-carboxylic acid;hydrochloride?
The InChIKey is AHNZRIFOIBXRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O7S3.ClH/c1-3-20(15(21)11-5-4-6-12(19-11)16(22)23)13-7-9(2)29(24,25)17-10(13)8-14(28-17)30(18,26)27;/h4-6,8-9,13H,3,7H2,1-2H3,(H,22,23)(H2,18,26,27);1H.
What are the key properties of 6-[ethyl-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamoyl]pyridine-2-carboxylic acid;hydrochloride?
6-[ethyl-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamoyl]pyridine-2-carboxylic acid;hydrochloride has a molecular weight of 510.02 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[ethyl-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)carbamoyl]pyridine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 45264733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).