ethyl 4-[4-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

C26H33N5O5S2 — CID 3400547

IUPACethyl 4-[4-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC(C)(C)NC4(C)C)cc2)CC1
InChIInChI=1S/C26H33N5O5S2/c1-6-36-24(33)30-11-13-31(14-12-30)38(34,35)18-9-7-17(8-10-18)22(32)28-23-20(16-27)19-15-25(2,3)29-26(4,5)21(19)37-23/h7-10,29H,6,11-15H2,1-5H3,(H,28,32)
InChIKeyJLGDBQQJYYMKDF-UHFFFAOYSA-N
MW559.71 g/mol
LogP3.49
Rot. Bonds5

About ethyl 4-[4-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 3400547) has the molecular formula C26H33N5O5S2 and a molecular weight of 559.71 g/mol. Its IUPAC name is ethyl 4-[4-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID3400547
Molecular FormulaC26H33N5O5S2
Molecular Weight559.71 g/mol
Exact Mass559.19
IUPAC Nameethyl 4-[4-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC(C)(C)NC4(C)C)cc2)CC1
InChIInChI=1S/C26H33N5O5S2/c1-6-36-24(33)30-11-13-31(14-12-30)38(34,35)18-9-7-17(8-10-18)22(32)28-23-20(16-27)19-15-25(2,3)29-26(4,5)21(19)37-23/h7-10,29H,6,11-15H2,1-5H3,(H,28,32)
InChIKeyJLGDBQQJYYMKDF-UHFFFAOYSA-N
XLogP3.49
TPSA131.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.71
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate with MolForge

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Related Compounds

2-[[4-[Cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide
CID 3311528
Ethyl 4-[4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3496355
6-Ethyl-2-(4-((4-ethylpiperazin-1-yl)sulfonyl)benzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 16896338
Ethyl 4-[4-({3-carbamoyl-6-ethyl-4H,5H,6H,7H-thieno[2,3-C]pyridin-2-YL}carbamoyl)benzenesulfonyl]piperazine-1-carboxylate
CID 3285956
6-ethyl-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3285954
6-Isopropyl-2-(4-((2-methylpiperidin-1-yl)sulfonyl)benzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 3361723
4-(azepan-1-ylsulfonyl)-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide
CID 3561049
6-isopropyl-N-methyl-2-(4-(piperidin-1-ylsulfonyl)benzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 4098365
2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4165356
2-[[4-[Bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide
CID 4682693
5,5,7,7-Tetramethyl-2-(4-((4-methylpiperidin-1-yl)sulfonyl)benzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 5098838
ethyl 4-[4-[(3-carbamoyl-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 5105134

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 3400547) is ethyl 4-[4-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC(C)(C)NC4(C)C)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is JLGDBQQJYYMKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O5S2/c1-6-36-24(33)30-11-13-31(14-12-30)38(34,35)18-9-7-17(8-10-18)22(32)28-23-20(16-27)19-15-25(2,3)29-26(4,5)21(19)37-23/h7-10,29H,6,11-15H2,1-5H3,(H,28,32).
What are the key properties of ethyl 4-[4-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 559.71 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 3400547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).