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

C27H34N4O8S2 — CID 5107837

IUPACethyl 2-[[4-(2-ethylpiperidin-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)N4CCCCC4CC)cc3)c2C(=O)NC(=O)OC)C1
InChIInChI=1S/C27H34N4O8S2/c1-4-18-8-6-7-14-31(18)41(36,37)19-11-9-17(10-12-19)23(32)28-25-22(24(33)29-26(34)38-3)20-13-15-30(16-21(20)40-25)27(35)39-5-2/h9-12,18H,4-8,13-16H2,1-3H3,(H,28,32)(H,29,33,34)
InChIKeyGIDUWRIXQUOJMQ-UHFFFAOYSA-N
MW606.72 g/mol
LogP3.96
Rot. Bonds7

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

ethyl 2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 5107837) has the molecular formula C27H34N4O8S2 and a molecular weight of 606.72 g/mol. Its IUPAC name is ethyl 2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID5107837
Molecular FormulaC27H34N4O8S2
Molecular Weight606.72 g/mol
Exact Mass606.18
IUPAC Nameethyl 2-[[4-(2-ethylpiperidin-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)N4CCCCC4CC)cc3)c2C(=O)NC(=O)OC)C1
InChIInChI=1S/C27H34N4O8S2/c1-4-18-8-6-7-14-31(18)41(36,37)19-11-9-17(10-12-19)23(32)28-25-22(24(33)29-26(34)38-3)20-13-15-30(16-21(20)40-25)27(35)39-5-2/h9-12,18H,4-8,13-16H2,1-3H3,(H,28,32)(H,29,33,34)
InChIKeyGIDUWRIXQUOJMQ-UHFFFAOYSA-N
XLogP3.96
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.72
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 3-(acetamidocarbamoyl)-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5219641
ethyl N-[6-ethyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
CID 3256145
methyl 3-carbamoyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993568
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
6-acetyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4614006
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
2-[[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41140010
ethyl 3-carbamoyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3513287
ethyl N-[6-benzyl-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
CID 3612809
ethyl 2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5075104
ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43951925

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 5107837) is ethyl 2-[[4-(2-ethylpiperidin-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-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 2-[[4-(2-ethylpiperidin-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)N4CCCCC4CC)cc3)c2C(=O)NC(=O)OC)C1.
What is the InChIKey of ethyl 2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is GIDUWRIXQUOJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O8S2/c1-4-18-8-6-7-14-31(18)41(36,37)19-11-9-17(10-12-19)23(32)28-25-22(24(33)29-26(34)38-3)20-13-15-30(16-21(20)40-25)27(35)39-5-2/h9-12,18H,4-8,13-16H2,1-3H3,(H,28,32)(H,29,33,34).
What are the key properties of ethyl 2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 2-[[4-(2-ethylpiperidin-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 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 5107837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).