ethyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C27H34N4O8S2 — CID 4079092

IUPACethyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3)c2C(=O)NC(=O)OC)C1
InChIInChI=1S/C27H34N4O8S2/c1-5-39-27(35)30-11-10-20-21(15-30)40-25(22(20)24(33)29-26(34)38-4)28-23(32)18-6-8-19(9-7-18)41(36,37)31-13-16(2)12-17(3)14-31/h6-9,16-17H,5,10-15H2,1-4H3,(H,28,32)(H,29,33,34)
InChIKeyOODOVGQZVROOFB-UHFFFAOYSA-N
MW606.72 g/mol
LogP3.68
Rot. Bonds6

About ethyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 4079092) has the molecular formula C27H34N4O8S2 and a molecular weight of 606.72 g/mol. Its IUPAC name is ethyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID4079092
Molecular FormulaC27H34N4O8S2
Molecular Weight606.72 g/mol
Exact Mass606.18
IUPAC Nameethyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3)c2C(=O)NC(=O)OC)C1
InChIInChI=1S/C27H34N4O8S2/c1-5-39-27(35)30-11-10-20-21(15-30)40-25(22(20)24(33)29-26(34)38-4)28-23(32)18-6-8-19(9-7-18)41(36,37)31-13-16(2)12-17(3)14-31/h6-9,16-17H,5,10-15H2,1-4H3,(H,28,32)(H,29,33,34)
InChIKeyOODOVGQZVROOFB-UHFFFAOYSA-N
XLogP3.68
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.72
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5107837
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(carbamoylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5171357
ethyl 3-(methylcarbamoylcarbamoyl)-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5123499
ethyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3273051
ethyl 3-carbamoyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3513287
ethyl N-[2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
CID 4059021
ethyl 3-(methylcarbamoylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5187343
2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-ethyl-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 5219639
methyl N-[2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
CID 5113342
ethyl 2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5075104
methyl 3-carbamoyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993560
diethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4049407

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 4079092) is ethyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3)c2C(=O)NC(=O)OC)C1.
What is the InChIKey of ethyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is OODOVGQZVROOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O8S2/c1-5-39-27(35)30-11-10-20-21(15-30)40-25(22(20)24(33)29-26(34)38-4)28-23(32)18-6-8-19(9-7-18)41(36,37)31-13-16(2)12-17(3)14-31/h6-9,16-17H,5,10-15H2,1-4H3,(H,28,32)(H,29,33,34).
What are the key properties of ethyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 606.72 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 4079092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).