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

C25H33N5O6S2 — CID 5105134

IUPACethyl 4-[4-[(3-carbamoyl-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCN(C(=O)OCC)CC4)cc3)c2C(N)=O)C1
InChIInChI=1S/C25H33N5O6S2/c1-3-10-28-11-9-19-20(16-28)37-24(21(19)22(26)31)27-23(32)17-5-7-18(8-6-17)38(34,35)30-14-12-29(13-15-30)25(33)36-4-2/h5-8H,3-4,9-16H2,1-2H3,(H2,26,31)(H,27,32)
InChIKeyCAQNUYDKCCHGRO-UHFFFAOYSA-N
MW563.70 g/mol
LogP2.33
Rot. Bonds8

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

ethyl 4-[4-[(3-carbamoyl-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 5105134) has the molecular formula C25H33N5O6S2 and a molecular weight of 563.70 g/mol. Its IUPAC name is ethyl 4-[4-[(3-carbamoyl-6-propyl-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-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID5105134
Molecular FormulaC25H33N5O6S2
Molecular Weight563.70 g/mol
Exact Mass563.19
IUPAC Nameethyl 4-[4-[(3-carbamoyl-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCN(C(=O)OCC)CC4)cc3)c2C(N)=O)C1
InChIInChI=1S/C25H33N5O6S2/c1-3-10-28-11-9-19-20(16-28)37-24(21(19)22(26)31)27-23(32)17-5-7-18(8-6-17)38(34,35)30-14-12-29(13-15-30)25(33)36-4-2/h5-8H,3-4,9-16H2,1-2H3,(H2,26,31)(H,27,32)
InChIKeyCAQNUYDKCCHGRO-UHFFFAOYSA-N
XLogP2.33
TPSA142.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-[(3-carbamoyl-6-propyl-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
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
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 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-propyl-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-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 5105134) is ethyl 4-[4-[(3-carbamoyl-6-propyl-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-propyl-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-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCN(C(=O)OCC)CC4)cc3)c2C(N)=O)C1.
What is the InChIKey of ethyl 4-[4-[(3-carbamoyl-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is CAQNUYDKCCHGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O6S2/c1-3-10-28-11-9-19-20(16-28)37-24(21(19)22(26)31)27-23(32)17-5-7-18(8-6-17)38(34,35)30-14-12-29(13-15-30)25(33)36-4-2/h5-8H,3-4,9-16H2,1-2H3,(H2,26,31)(H,27,32).
What are the key properties of ethyl 4-[4-[(3-carbamoyl-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-[(3-carbamoyl-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 563.70 g/mol, XLogP of 2.33, 8 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-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 5105134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).