methyl 2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H20N2O5S — CID 19572093

About methyl 2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19572093) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is methyl 2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19572093
• Molecular Formula: C21H20N2O5S
• Molecular Weight: 412.47 g/mol
• Exact Mass: 412.11
• IUPAC Name: methyl 2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: [H]/N=c1\oc2c(O)cccc2cc1C(=O)Nc1sc2c(c1C(=O)OC)CCC(C)C2
• InChI: InChI=1S/C21H20N2O5S/c1-10-6-7-12-15(8-10)29-20(16(12)21(26)27-2)23-19(25)13-9-11-4-3-5-14(24)17(11)28-18(13)22/h3-5,9-10,22,24H,6-8H2,1-2H3,(H,23,25)/b22-18-
• InChIKey: SWAFVNVAZWLSPO-PYCFMQQDSA-N
• XLogP: 3.84
• TPSA: 112.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.47
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19572093) is methyl 2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is [H]/N=c1\oc2c(O)cccc2cc1C(=O)Nc1sc2c(c1C(=O)OC)CCC(C)C2.

What is the InChIKey of methyl 2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is SWAFVNVAZWLSPO-PYCFMQQDSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-10-6-7-12-15(8-10)29-20(16(12)21(26)27-2)23-19(25)13-9-11-4-3-5-14(24)17(11)28-18(13)22/h3-5,9-10,22,24H,6-8H2,1-2H3,(H,23,25)/b22-18-.

What are the key properties of methyl 2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 3.84, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19572093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).