N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-1-benzofuran-2-carboxamide

C26H22N2O3S2 — CID 40888477

About N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-1-benzofuran-2-carboxamide

N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-1-benzofuran-2-carboxamide (PubChem CID 40888477) has the molecular formula C26H22N2O3S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-1-benzofuran-2-carboxamide
• PubChem CID: 40888477
• Molecular Formula: C26H22N2O3S2
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.11
• IUPAC Name: N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-1-benzofuran-2-carboxamide
• SMILES: COc1cccc2cc(C(=O)Nc3sc4c(c3-c3nc5ccccc5s3)CC[C@H](C)C4)oc12
• InChI: InChI=1S/C26H22N2O3S2/c1-14-10-11-16-21(12-14)33-26(22(16)25-27-17-7-3-4-9-20(17)32-25)28-24(29)19-13-15-6-5-8-18(30-2)23(15)31-19/h3-9,13-14H,10-12H2,1-2H3,(H,28,29)/t14-/m0/s1
• InChIKey: WXFHMKCZLMJJNU-AWEZNQCLSA-N
• XLogP: 7.16
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-1-benzofuran-2-carboxamide (CID 40888477) is N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-1-benzofuran-2-carboxamide is COc1cccc2cc(C(=O)Nc3sc4c(c3-c3nc5ccccc5s3)CC[C@H](C)C4)oc12.

What is the InChIKey of N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-1-benzofuran-2-carboxamide?

The InChIKey is WXFHMKCZLMJJNU-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H22N2O3S2/c1-14-10-11-16-21(12-14)33-26(22(16)25-27-17-7-3-4-9-20(17)32-25)28-24(29)19-13-15-6-5-8-18(30-2)23(15)31-19/h3-9,13-14H,10-12H2,1-2H3,(H,28,29)/t14-/m0/s1.

What are the key properties of N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-1-benzofuran-2-carboxamide?

N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 7.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 40888477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).