N-[(6R)-6-methyl-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxochromene-3-carboxamide

C21H20N2O4S — CID 7474890

About N-[(6R)-6-methyl-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxochromene-3-carboxamide

N-[(6R)-6-methyl-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxochromene-3-carboxamide (PubChem CID 7474890) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[(6R)-6-methyl-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxochromene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6R)-6-methyl-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxochromene-3-carboxamide
• PubChem CID: 7474890
• Molecular Formula: C21H20N2O4S
• Molecular Weight: 396.47 g/mol
• Exact Mass: 396.11
• IUPAC Name: N-[(6R)-6-methyl-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxochromene-3-carboxamide
• SMILES: CNC(=O)c1c(NC(=O)c2coc3ccccc3c2=O)sc2c1CC[C@@H](C)C2
• InChI: InChI=1S/C21H20N2O4S/c1-11-7-8-13-16(9-11)28-21(17(13)20(26)22-2)23-19(25)14-10-27-15-6-4-3-5-12(15)18(14)24/h3-6,10-11H,7-9H2,1-2H3,(H,22,26)(H,23,25)/t11-/m1/s1
• InChIKey: MGZRKZDRXCMYBG-LLVKDONJSA-N
• XLogP: 3.59
• TPSA: 88.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(6R)-6-methyl-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxochromene-3-carboxamide (CID 7474890) is N-[(6R)-6-methyl-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxochromene-3-carboxamide.

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

The canonical SMILES for N-[(6R)-6-methyl-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxochromene-3-carboxamide is CNC(=O)c1c(NC(=O)c2coc3ccccc3c2=O)sc2c1CC[C@@H](C)C2.

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

The InChIKey is MGZRKZDRXCMYBG-LLVKDONJSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-11-7-8-13-16(9-11)28-21(17(13)20(26)22-2)23-19(25)14-10-27-15-6-4-3-5-12(15)18(14)24/h3-6,10-11H,7-9H2,1-2H3,(H,22,26)(H,23,25)/t11-/m1/s1.

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

N-[(6R)-6-methyl-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxochromene-3-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6R)-6-methyl-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxochromene-3-carboxamide is sourced from PubChem (CID 7474890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).