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

C20H32N2O4S2 — CID 45167671

IUPACmethyl 2-(azepan-1-ylsulfonyl)-6-(2-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCC(C)CN1CCc2c(sc(S(=O)(=O)N3CCCCCC3)c2C(=O)OC)C1
InChIInChI=1S/C20H32N2O4S2/c1-4-15(2)13-21-12-9-16-17(14-21)27-20(18(16)19(23)26-3)28(24,25)22-10-7-5-6-8-11-22/h15H,4-14H2,1-3H3
InChIKeyWSIZSCRATYMGAK-UHFFFAOYSA-N
MW428.62 g/mol
LogP3.50
Rot. Bonds6

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

methyl 2-(azepan-1-ylsulfonyl)-6-(2-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 45167671) has the molecular formula C20H32N2O4S2 and a molecular weight of 428.62 g/mol. Its IUPAC name is methyl 2-(azepan-1-ylsulfonyl)-6-(2-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(azepan-1-ylsulfonyl)-6-(2-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID45167671
Molecular FormulaC20H32N2O4S2
Molecular Weight428.62 g/mol
Exact Mass428.18
IUPAC Namemethyl 2-(azepan-1-ylsulfonyl)-6-(2-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCC(C)CN1CCc2c(sc(S(=O)(=O)N3CCCCCC3)c2C(=O)OC)C1
InChIInChI=1S/C20H32N2O4S2/c1-4-15(2)13-21-12-9-16-17(14-21)27-20(18(16)19(23)26-3)28(24,25)22-10-7-5-6-8-11-22/h15H,4-14H2,1-3H3
InChIKeyWSIZSCRATYMGAK-UHFFFAOYSA-N
XLogP3.50
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 6-(1H-indol-2-ylmethyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26353206
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 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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-(3-methylbut-2-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 126463985
methyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3277881
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4183391
methyl 6-benzyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973425
methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-(2-methylbutanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 45182693
methyl 2-(butan-2-ylsulfamoyl)-6-[(2-hydroxynaphthalen-1-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 118755682
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5177823
methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 23969349
methyl 6-butan-2-yl-2-[(4-chlorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 45243589

Frequently Asked Questions

What is the IUPAC name of methyl 2-(azepan-1-ylsulfonyl)-6-(2-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-(azepan-1-ylsulfonyl)-6-(2-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 45167671) is methyl 2-(azepan-1-ylsulfonyl)-6-(2-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(azepan-1-ylsulfonyl)-6-(2-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(azepan-1-ylsulfonyl)-6-(2-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCC(C)CN1CCc2c(sc(S(=O)(=O)N3CCCCCC3)c2C(=O)OC)C1.
What is the InChIKey of methyl 2-(azepan-1-ylsulfonyl)-6-(2-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is WSIZSCRATYMGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4S2/c1-4-15(2)13-21-12-9-16-17(14-21)27-20(18(16)19(23)26-3)28(24,25)22-10-7-5-6-8-11-22/h15H,4-14H2,1-3H3.
What are the key properties of methyl 2-(azepan-1-ylsulfonyl)-6-(2-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-(azepan-1-ylsulfonyl)-6-(2-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 428.62 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(azepan-1-ylsulfonyl)-6-(2-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 45167671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).