ethyl 1-[4-[[6-benzyl-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate

C32H38N4O6S2 — CID 43951628

IUPACethyl 1-[4-[[6-benzyl-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(=O)N(C)C)CCN(Cc3ccccc3)C4)cc2)CC1
InChIInChI=1S/C32H38N4O6S2/c1-4-42-32(39)24-14-18-36(19-15-24)44(40,41)25-12-10-23(11-13-25)29(37)33-30-28(31(38)34(2)3)26-16-17-35(21-27(26)43-30)20-22-8-6-5-7-9-22/h5-13,24H,4,14-21H2,1-3H3,(H,33,37)
InChIKeyAAWVKLBLYXTQOU-UHFFFAOYSA-N
MW638.81 g/mol
LogP4.22
Rot. Bonds9

About ethyl 1-[4-[[6-benzyl-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate

ethyl 1-[4-[[6-benzyl-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 43951628) has the molecular formula C32H38N4O6S2 and a molecular weight of 638.81 g/mol. Its IUPAC name is ethyl 1-[4-[[6-benzyl-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[6-benzyl-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID43951628
Molecular FormulaC32H38N4O6S2
Molecular Weight638.81 g/mol
Exact Mass638.22
IUPAC Nameethyl 1-[4-[[6-benzyl-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(=O)N(C)C)CCN(Cc3ccccc3)C4)cc2)CC1
InChIInChI=1S/C32H38N4O6S2/c1-4-42-32(39)24-14-18-36(19-15-24)44(40,41)25-12-10-23(11-13-25)29(37)33-30-28(31(38)34(2)3)26-16-17-35(21-27(26)43-30)20-22-8-6-5-7-9-22/h5-13,24H,4,14-21H2,1-3H3,(H,33,37)
InChIKeyAAWVKLBLYXTQOU-UHFFFAOYSA-N
XLogP4.22
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.81
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[4-[[6-benzyl-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate with MolForge

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Related Compounds

2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-N,N-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951633
ethyl 1-[4-[[3-(diethylcarbamoyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 43951370
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5177823
6-benzyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951631
2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951660
ethyl 1-[4-[[6-ethyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 23851976
6-ethyl-N,N-dimethyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951335
6-benzyl-N,N-dimethyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951615
ethyl 6-benzyl-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4099251
methyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3277881
methyl 6-benzyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973425
6-benzyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4558587

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[6-benzyl-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[6-benzyl-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 43951628) is ethyl 1-[4-[[6-benzyl-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[6-benzyl-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[6-benzyl-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(=O)N(C)C)CCN(Cc3ccccc3)C4)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[[6-benzyl-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is AAWVKLBLYXTQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O6S2/c1-4-42-32(39)24-14-18-36(19-15-24)44(40,41)25-12-10-23(11-13-25)29(37)33-30-28(31(38)34(2)3)26-16-17-35(21-27(26)43-30)20-22-8-6-5-7-9-22/h5-13,24H,4,14-21H2,1-3H3,(H,33,37).
What are the key properties of ethyl 1-[4-[[6-benzyl-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate?
ethyl 1-[4-[[6-benzyl-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 638.81 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[6-benzyl-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 43951628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).