N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-benzofuran-2-carboxamide

C30H23N3O2S2 — CID 30715208

About N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-benzofuran-2-carboxamide

N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 30715208) has the molecular formula C30H23N3O2S2 and a molecular weight of 521.67 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 30715208
• Molecular Formula: C30H23N3O2S2
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.12
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-benzofuran-2-carboxamide
• SMILES: O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCN(Cc1ccccc1)C2)c1cc2ccccc2o1
• InChI: InChI=1S/C30H23N3O2S2/c34-28(24-16-20-10-4-6-12-23(20)35-24)32-30-27(29-31-22-11-5-7-13-25(22)36-29)21-14-15-33(18-26(21)37-30)17-19-8-2-1-3-9-19/h1-13,16H,14-15,17-18H2,(H,32,34)
• InChIKey: ARKZMCCBRNURMX-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 58.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-benzofuran-2-carboxamide (CID 30715208) is N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-benzofuran-2-carboxamide is O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCN(Cc1ccccc1)C2)c1cc2ccccc2o1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-benzofuran-2-carboxamide?

The InChIKey is ARKZMCCBRNURMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O2S2/c34-28(24-16-20-10-4-6-12-23(20)35-24)32-30-27(29-31-22-11-5-7-13-25(22)36-29)21-14-15-33(18-26(21)37-30)17-19-8-2-1-3-9-19/h1-13,16H,14-15,17-18H2,(H,32,34).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-benzofuran-2-carboxamide?

N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 521.67 g/mol, XLogP of 7.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 30715208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).