methyl 2-(azocan-1-ylsulfonyl)-6-(1,3-thiazole-5-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C20H25N3O5S3 — CID 42162814

IUPACmethyl 2-(azocan-1-ylsulfonyl)-6-(1,3-thiazole-5-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)N2CCCCCCC2)sc2c1CCN(C(=O)c1cncs1)C2
InChIInChI=1S/C20H25N3O5S3/c1-28-19(25)17-14-7-10-22(18(24)15-11-21-13-29-15)12-16(14)30-20(17)31(26,27)23-8-5-3-2-4-6-9-23/h11,13H,2-10,12H2,1H3
InChIKeyQMHKAYCBJLZGNO-UHFFFAOYSA-N
MW483.64 g/mol
LogP3.14
Rot. Bonds4

About methyl 2-(azocan-1-ylsulfonyl)-6-(1,3-thiazole-5-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-(azocan-1-ylsulfonyl)-6-(1,3-thiazole-5-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 42162814) has the molecular formula C20H25N3O5S3 and a molecular weight of 483.64 g/mol. Its IUPAC name is methyl 2-(azocan-1-ylsulfonyl)-6-(1,3-thiazole-5-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(azocan-1-ylsulfonyl)-6-(1,3-thiazole-5-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID42162814
Molecular FormulaC20H25N3O5S3
Molecular Weight483.64 g/mol
Exact Mass483.10
IUPAC Namemethyl 2-(azocan-1-ylsulfonyl)-6-(1,3-thiazole-5-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)N2CCCCCCC2)sc2c1CCN(C(=O)c1cncs1)C2
InChIInChI=1S/C20H25N3O5S3/c1-28-19(25)17-14-7-10-22(18(24)15-11-21-13-29-15)12-16(14)30-20(17)31(26,27)23-8-5-3-2-4-6-9-23/h11,13H,2-10,12H2,1H3
InChIKeyQMHKAYCBJLZGNO-UHFFFAOYSA-N
XLogP3.14
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.64
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-(azocan-1-ylsulfonyl)-6-(1,3-thiazole-5-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 2-(azocan-1-ylsulfonyl)-6-[(1R)-cyclohex-3-ene-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 25290490
methyl 2-(azepan-1-ylsulfonyl)-6-(2-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 45167671
dimethyl 2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41017921
methyl 6-(cyclopentene-1-carbonyl)-2-(diethylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26275257
methyl 6-(1H-indol-2-ylmethyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26353206
methyl 6-(cyclohexanecarbonyl)-2-[(2-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42276718
methyl 2-(ethylsulfamoyl)-6-(2-methoxycarbonylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26356744
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
methyl 2-(2-phenylethylsulfamoyl)-6-(pyrazine-2-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42499146
methyl 6-(cyclopentene-1-carbonyl)-2-(phenylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42483920
methyl 7-oxo-9-(2-piperidin-1-ylethoxy)-3-(1,3-thiazole-5-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26344040
methyl 3-carbamoyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41018098

Frequently Asked Questions

What is the IUPAC name of methyl 2-(azocan-1-ylsulfonyl)-6-(1,3-thiazole-5-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-(azocan-1-ylsulfonyl)-6-(1,3-thiazole-5-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 42162814) is methyl 2-(azocan-1-ylsulfonyl)-6-(1,3-thiazole-5-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(azocan-1-ylsulfonyl)-6-(1,3-thiazole-5-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(azocan-1-ylsulfonyl)-6-(1,3-thiazole-5-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(S(=O)(=O)N2CCCCCCC2)sc2c1CCN(C(=O)c1cncs1)C2.
What is the InChIKey of methyl 2-(azocan-1-ylsulfonyl)-6-(1,3-thiazole-5-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is QMHKAYCBJLZGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S3/c1-28-19(25)17-14-7-10-22(18(24)15-11-21-13-29-15)12-16(14)30-20(17)31(26,27)23-8-5-3-2-4-6-9-23/h11,13H,2-10,12H2,1H3.
What are the key properties of methyl 2-(azocan-1-ylsulfonyl)-6-(1,3-thiazole-5-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-(azocan-1-ylsulfonyl)-6-(1,3-thiazole-5-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 483.64 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(azocan-1-ylsulfonyl)-6-(1,3-thiazole-5-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 42162814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).