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

C30H32N4O5S3 — CID 23793662

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

ethyl 1-[4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate (PubChem CID 23793662) has the molecular formula C30H32N4O5S3 and a molecular weight of 624.81 g/mol. Its IUPAC name is ethyl 1-[4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate
• PubChem CID: 23793662
• Molecular Formula: C30H32N4O5S3
• Molecular Weight: 624.81 g/mol
• Exact Mass: 624.15
• IUPAC Name: ethyl 1-[4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3-c3nc5ccccc5s3)CCN(C)C4)cc2)C1
• InChI: InChI=1S/C30H32N4O5S3/c1-3-39-30(36)20-7-6-15-34(17-20)42(37,38)21-12-10-19(11-13-21)27(35)32-29-26(22-14-16-33(2)18-25(22)41-29)28-31-23-8-4-5-9-24(23)40-28/h4-5,8-13,20H,3,6-7,14-18H2,1-2H3,(H,32,35)
• InChIKey: SEZVLTTVPJOJKT-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.81
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate (CID 23793662) is ethyl 1-[4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate.

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

The canonical SMILES for ethyl 1-[4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3-c3nc5ccccc5s3)CCN(C)C4)cc2)C1.

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

The InChIKey is SEZVLTTVPJOJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5S3/c1-3-39-30(36)20-7-6-15-34(17-20)42(37,38)21-12-10-19(11-13-21)27(35)32-29-26(22-14-16-33(2)18-25(22)41-29)28-31-23-8-4-5-9-24(23)40-28/h4-5,8-13,20H,3,6-7,14-18H2,1-2H3,(H,32,35).

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

ethyl 1-[4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate has a molecular weight of 624.81 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 23793662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).