methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1,2,5-thiadiazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C20H24N4O5S3 — CID 42192285

IUPACmethyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1,2,5-thiadiazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NCCC2=CCCCC2)sc2c1CCN(C(=O)c1cnsn1)C2
InChIInChI=1S/C20H24N4O5S3/c1-29-19(26)17-14-8-10-24(18(25)15-11-21-31-23-15)12-16(14)30-20(17)32(27,28)22-9-7-13-5-3-2-4-6-13/h5,11,22H,2-4,6-10,12H2,1H3
InChIKeyNFXINWYRCDFTBI-UHFFFAOYSA-N
MW496.64 g/mol
LogP2.75
Rot. Bonds7

About methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1,2,5-thiadiazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1,2,5-thiadiazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 42192285) has the molecular formula C20H24N4O5S3 and a molecular weight of 496.64 g/mol. Its IUPAC name is methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1,2,5-thiadiazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1,2,5-thiadiazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID42192285
Molecular FormulaC20H24N4O5S3
Molecular Weight496.64 g/mol
Exact Mass496.09
IUPAC Namemethyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1,2,5-thiadiazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NCCC2=CCCCC2)sc2c1CCN(C(=O)c1cnsn1)C2
InChIInChI=1S/C20H24N4O5S3/c1-29-19(26)17-14-8-10-24(18(25)15-11-21-31-23-15)12-16(14)30-20(17)32(27,28)22-9-7-13-5-3-2-4-6-13/h5,11,22H,2-4,6-10,12H2,1H3
InChIKeyNFXINWYRCDFTBI-UHFFFAOYSA-N
XLogP2.75
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1,2,5-thiadiazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 2-(ethylsulfamoyl)-6-(2-methoxycarbonylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26356744
methyl 6-(cyclopentene-1-carbonyl)-2-(diethylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26275257
methyl 6-benzoyl-2-[(2-fluorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42471182
methyl 2-(azocan-1-ylsulfonyl)-6-(1,3-thiazole-5-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42162814
methyl 6-(cyclopentene-1-carbonyl)-2-(2,3-dihydro-1H-inden-5-ylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42483971
methyl 2-[(4-fluorophenyl)methylsulfamoyl]-6-(2-methylbut-2-enoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 74807394
methyl 6-(oxan-4-yl)-2-(2-phenylethylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42406101
methyl 6-(2,2-dimethylpropanoyl)-2-[(3-fluorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26318982
5-[2-(cyclopenten-1-yl)ethylsulfamoyl]-1,3-thiazole-4-carboxylic acid
CID 106168048
methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-(2-methylbutanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 45182693
methyl 2-[(2-fluorophenyl)methylsulfamoyl]-6-(4-methyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42451320
methyl 2-[(2,3-dimethylphenyl)sulfamoyl]-6-(2-methylsulfanylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26358842

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1,2,5-thiadiazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1,2,5-thiadiazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 42192285) is methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1,2,5-thiadiazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1,2,5-thiadiazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1,2,5-thiadiazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(S(=O)(=O)NCCC2=CCCCC2)sc2c1CCN(C(=O)c1cnsn1)C2.
What is the InChIKey of methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1,2,5-thiadiazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is NFXINWYRCDFTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S3/c1-29-19(26)17-14-8-10-24(18(25)15-11-21-31-23-15)12-16(14)30-20(17)32(27,28)22-9-7-13-5-3-2-4-6-13/h5,11,22H,2-4,6-10,12H2,1H3.
What are the key properties of methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1,2,5-thiadiazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1,2,5-thiadiazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 496.64 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1,2,5-thiadiazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 42192285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).