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

C26H35N5O6S2 — CID 3496355

IUPACethyl 4-[4-[(3-carbamoyl-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)=O)CC(C)(C)NC4(C)C)cc2)CC1
InChIInChI=1S/C26H35N5O6S2/c1-6-37-24(34)30-11-13-31(14-12-30)39(35,36)17-9-7-16(8-10-17)22(33)28-23-19(21(27)32)18-15-25(2,3)29-26(4,5)20(18)38-23/h7-10,29H,6,11-15H2,1-5H3,(H2,27,32)(H,28,33)
InChIKeyFLQYXSJREWKIED-UHFFFAOYSA-N
MW577.73 g/mol
LogP2.72
Rot. Bonds6

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

ethyl 4-[4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 3496355) has the molecular formula C26H35N5O6S2 and a molecular weight of 577.73 g/mol. Its IUPAC name is ethyl 4-[4-[(3-carbamoyl-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-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID3496355
Molecular FormulaC26H35N5O6S2
Molecular Weight577.73 g/mol
Exact Mass577.20
IUPAC Nameethyl 4-[4-[(3-carbamoyl-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)=O)CC(C)(C)NC4(C)C)cc2)CC1
InChIInChI=1S/C26H35N5O6S2/c1-6-37-24(34)30-11-13-31(14-12-30)39(35,36)17-9-7-16(8-10-17)22(33)28-23-19(21(27)32)18-15-25(2,3)29-26(4,5)20(18)38-23/h7-10,29H,6,11-15H2,1-5H3,(H2,27,32)(H,28,33)
InChIKeyFLQYXSJREWKIED-UHFFFAOYSA-N
XLogP2.72
TPSA151.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.73
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-[(3-carbamoyl-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
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
2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-N,6-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 2160545
6-isopropyl-N-methyl-2-(4-(N-methyl-N-phenylsulfamoyl)benzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 2160569
ethyl 3-(anilinocarbonyl)-2-{[(4-methyl-1-piperazinyl)acetyl]amino}-4,7-dihydrothieno[2,3-c]pyridine-6(5H)-carboxylate
CID 2936577
6-ethyl-N-methyl-2-(4-(pyrrolidin-1-ylsulfonyl)benzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 3264076
2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3284133
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
2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-ethyl-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3381162
Ethyl 4-((4-((3-cyano-5,5,7,7-tetramethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)carbamoyl)phenyl)sulfonyl)piperazine-1-carboxylate
CID 3400547

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3-carbamoyl-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-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 3496355) is ethyl 4-[4-[(3-carbamoyl-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-carbamoyl-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-carbamoyl-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)=O)CC(C)(C)NC4(C)C)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is FLQYXSJREWKIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O6S2/c1-6-37-24(34)30-11-13-31(14-12-30)39(35,36)17-9-7-16(8-10-17)22(33)28-23-19(21(27)32)18-15-25(2,3)29-26(4,5)20(18)38-23/h7-10,29H,6,11-15H2,1-5H3,(H2,27,32)(H,28,33).
What are the key properties of ethyl 4-[4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 577.73 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 3496355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).