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

C23H30ClN5O6S2 — CID 16806265

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

ethyl 4-[4-[(3-carbamoyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride (PubChem CID 16806265) has the molecular formula C23H30ClN5O6S2 and a molecular weight of 572.11 g/mol. Its IUPAC name is ethyl 4-[4-[(3-carbamoyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 4-[4-[(3-carbamoyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride
• PubChem CID: 16806265
• Molecular Formula: C23H30ClN5O6S2
• Molecular Weight: 572.11 g/mol
• Exact Mass: 571.13
• IUPAC Name: ethyl 4-[4-[(3-carbamoyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride
• SMILES: CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(C)C4)cc2)CC1.Cl
• InChI: InChI=1S/C23H29N5O6S2.ClH/c1-3-34-23(31)27-10-12-28(13-11-27)36(32,33)16-6-4-15(5-7-16)21(30)25-22-19(20(24)29)17-8-9-26(2)14-18(17)35-22;/h4-7H,3,8-14H2,1-2H3,(H2,24,29)(H,25,30);1H
• InChIKey: RNCGQHNKDUWDOF-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 142.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.11
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3-carbamoyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride?

The IUPAC name of ethyl 4-[4-[(3-carbamoyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride (CID 16806265) is ethyl 4-[4-[(3-carbamoyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride.

What is the SMILES notation for ethyl 4-[4-[(3-carbamoyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride?

The canonical SMILES for ethyl 4-[4-[(3-carbamoyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(C)C4)cc2)CC1.Cl.

What is the InChIKey of ethyl 4-[4-[(3-carbamoyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride?

The InChIKey is RNCGQHNKDUWDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O6S2.ClH/c1-3-34-23(31)27-10-12-28(13-11-27)36(32,33)16-6-4-15(5-7-16)21(30)25-22-19(20(24)29)17-8-9-26(2)14-18(17)35-22;/h4-7H,3,8-14H2,1-2H3,(H2,24,29)(H,25,30);1H.

What are the key properties of ethyl 4-[4-[(3-carbamoyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride?

ethyl 4-[4-[(3-carbamoyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride has a molecular weight of 572.11 g/mol, XLogP of 1.97, 6 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-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 16806265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).