N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9H-xanthene-9-carboxamide

C24H20N2O2S — CID 1221641

About N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9H-xanthene-9-carboxamide

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9H-xanthene-9-carboxamide (PubChem CID 1221641) has the molecular formula C24H20N2O2S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9H-xanthene-9-carboxamide.

Molecular Properties

• Compound Name: N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9H-xanthene-9-carboxamide
• PubChem CID: 1221641
• Molecular Formula: C24H20N2O2S
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.12
• IUPAC Name: N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9H-xanthene-9-carboxamide
• SMILES: C[C@@H]1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C#N)C1
• InChI: InChI=1S/C24H20N2O2S/c1-14-10-11-15-18(13-25)24(29-21(15)12-14)26-23(27)22-16-6-2-4-8-19(16)28-20-9-5-3-7-17(20)22/h2-9,14,22H,10-12H2,1H3,(H,26,27)/t14-/m1/s1
• InChIKey: ZQEGXIQUPJBFEO-CQSZACIVSA-N
• XLogP: 5.62
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.50
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9H-xanthene-9-carboxamide?

The IUPAC name of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9H-xanthene-9-carboxamide (CID 1221641) is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9H-xanthene-9-carboxamide.

What is the SMILES notation for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9H-xanthene-9-carboxamide?

The canonical SMILES for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9H-xanthene-9-carboxamide is C[C@@H]1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C#N)C1.

What is the InChIKey of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9H-xanthene-9-carboxamide?

The InChIKey is ZQEGXIQUPJBFEO-CQSZACIVSA-N. The full InChI is InChI=1S/C24H20N2O2S/c1-14-10-11-15-18(13-25)24(29-21(15)12-14)26-23(27)22-16-6-2-4-8-19(16)28-20-9-5-3-7-17(20)22/h2-9,14,22H,10-12H2,1H3,(H,26,27)/t14-/m1/s1.

What are the key properties of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9H-xanthene-9-carboxamide?

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9H-xanthene-9-carboxamide has a molecular weight of 400.50 g/mol, XLogP of 5.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 1221641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).