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

C27H36N4O6S2 — CID 3256145

IUPACethyl N-[6-ethyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3CC)cc2)sc2c1CCN(CC)C2
InChIInChI=1S/C27H36N4O6S2/c1-4-19-9-7-8-15-31(19)39(35,36)20-12-10-18(11-13-20)24(32)28-26-23(25(33)29-27(34)37-6-3)21-14-16-30(5-2)17-22(21)38-26/h10-13,19H,4-9,14-17H2,1-3H3,(H,28,32)(H,29,33,34)
InChIKeyRJLRQFSRETYLEK-UHFFFAOYSA-N
MW576.74 g/mol
LogP4.22
Rot. Bonds8

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

ethyl N-[6-ethyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate (PubChem CID 3256145) has the molecular formula C27H36N4O6S2 and a molecular weight of 576.74 g/mol. Its IUPAC name is ethyl N-[6-ethyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-ethyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
PubChem CID3256145
Molecular FormulaC27H36N4O6S2
Molecular Weight576.74 g/mol
Exact Mass576.21
IUPAC Nameethyl N-[6-ethyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3CC)cc2)sc2c1CCN(CC)C2
InChIInChI=1S/C27H36N4O6S2/c1-4-19-9-7-8-15-31(19)39(35,36)20-12-10-18(11-13-20)24(32)28-26-23(25(33)29-27(34)37-6-3)21-14-16-30(5-2)17-22(21)38-26/h10-13,19H,4-9,14-17H2,1-3H3,(H,28,32)(H,29,33,34)
InChIKeyRJLRQFSRETYLEK-UHFFFAOYSA-N
XLogP4.22
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.74
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl N-[6-ethyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate with MolForge

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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 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 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-[2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
CID 4050604
methyl 3-carbamoyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993568
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
2-[[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41140010
N-[6-benzyl-3-(3,5-dimethylpyrazole-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 4069249
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 6-methyl-2-[[4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 40855253
ethyl N-[2-[[4-(dicyclohexylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
CID 3254140
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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-ethyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate?
The IUPAC name of 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) is ethyl N-[6-ethyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[6-ethyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[6-ethyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3CC)cc2)sc2c1CCN(CC)C2.
What is the InChIKey of ethyl N-[6-ethyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate?
The InChIKey is RJLRQFSRETYLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O6S2/c1-4-19-9-7-8-15-31(19)39(35,36)20-12-10-18(11-13-20)24(32)28-26-23(25(33)29-27(34)37-6-3)21-14-16-30(5-2)17-22(21)38-26/h10-13,19H,4-9,14-17H2,1-3H3,(H,28,32)(H,29,33,34).
What are the key properties of ethyl N-[6-ethyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate?
ethyl N-[6-ethyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate has a molecular weight of 576.74 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-ethyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate is sourced from PubChem (CID 3256145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).