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

C24H31N5O6S2 — CID 3285956

IUPACethyl 4-[4-[(3-carbamoyl-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(CC)C4)cc2)CC1
InChIInChI=1S/C24H31N5O6S2/c1-3-27-10-9-18-19(15-27)36-23(20(18)21(25)30)26-22(31)16-5-7-17(8-6-16)37(33,34)29-13-11-28(12-14-29)24(32)35-4-2/h5-8H,3-4,9-15H2,1-2H3,(H2,25,30)(H,26,31)
InChIKeyVOYCHQCXKCMEFU-UHFFFAOYSA-N
MW549.68 g/mol
LogP1.94
Rot. Bonds7

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

ethyl 4-[4-[(3-carbamoyl-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 3285956) has the molecular formula C24H31N5O6S2 and a molecular weight of 549.68 g/mol. Its IUPAC name is ethyl 4-[4-[(3-carbamoyl-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(3-carbamoyl-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID3285956
Molecular FormulaC24H31N5O6S2
Molecular Weight549.68 g/mol
Exact Mass549.17
IUPAC Nameethyl 4-[4-[(3-carbamoyl-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(CC)C4)cc2)CC1
InChIInChI=1S/C24H31N5O6S2/c1-3-27-10-9-18-19(15-27)36-23(20(18)21(25)30)26-22(31)16-5-7-17(8-6-16)37(33,34)29-13-11-28(12-14-29)24(32)35-4-2/h5-8H,3-4,9-15H2,1-2H3,(H2,25,30)(H,26,31)
InChIKeyVOYCHQCXKCMEFU-UHFFFAOYSA-N
XLogP1.94
TPSA142.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-[(3-carbamoyl-6-ethyl-5,7-dihydro-4H-thieno[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
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
2-(4-(Piperidin-1-ylsulfonyl)benzamido)thiophene-3-carboxamide
CID 2501747
ethyl 3-(anilinocarbonyl)-2-{[(4-methyl-1-piperazinyl)acetyl]amino}-4,7-dihydrothieno[2,3-c]pyridine-6(5H)-carboxylate
CID 2936577
ethyl 4-hydroxy-2-phenyl-1,5,6,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(2H)-carboxylate
CID 3236572
Ethyl 6-methyl-2-{[4-(morpholin-4-ylsulfonyl)benzoyl]amino}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 3244654
6-ethyl-N-methyl-2-(4-(pyrrolidin-1-ylsulfonyl)benzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 3264076
Ethyl 6-isopropyl-2-(4-((3-methylpiperidin-1-yl)sulfonyl)benzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 3273047
Ethyl 6-isopropyl-2-(4-((4-methylpiperidin-1-yl)sulfonyl)benzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 3273049

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3-carbamoyl-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(3-carbamoyl-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 3285956) is ethyl 4-[4-[(3-carbamoyl-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(3-carbamoyl-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(3-carbamoyl-6-ethyl-5,7-dihydro-4H-thieno[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)CCN(CC)C4)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[(3-carbamoyl-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is VOYCHQCXKCMEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O6S2/c1-3-27-10-9-18-19(15-27)36-23(20(18)21(25)30)26-22(31)16-5-7-17(8-6-16)37(33,34)29-13-11-28(12-14-29)24(32)35-4-2/h5-8H,3-4,9-15H2,1-2H3,(H2,25,30)(H,26,31).
What are the key properties of ethyl 4-[4-[(3-carbamoyl-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-[(3-carbamoyl-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 549.68 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3-carbamoyl-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 3285956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).