ethyl 2-[(2-imino-5-methoxy-8-methyl-6-oxopyrano[3,2-g]chromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H24N2O7S — CID 56837479

About ethyl 2-[(2-imino-5-methoxy-8-methyl-6-oxopyrano[3,2-g]chromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(2-imino-5-methoxy-8-methyl-6-oxopyrano[3,2-g]chromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 56837479) has the molecular formula C26H24N2O7S and a molecular weight of 508.55 g/mol. Its IUPAC name is ethyl 2-[(2-imino-5-methoxy-8-methyl-6-oxopyrano[3,2-g]chromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2-imino-5-methoxy-8-methyl-6-oxopyrano[3,2-g]chromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 56837479
• Molecular Formula: C26H24N2O7S
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.13
• IUPAC Name: ethyl 2-[(2-imino-5-methoxy-8-methyl-6-oxopyrano[3,2-g]chromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: [H]/N=c1\oc2cc3oc(C)cc(=O)c3c(OC)c2cc1C(=O)Nc1sc2c(c1C(=O)OCC)CCCC2
• InChI: InChI=1S/C26H24N2O7S/c1-4-33-26(31)20-13-7-5-6-8-19(13)36-25(20)28-24(30)15-10-14-17(35-23(15)27)11-18-21(22(14)32-3)16(29)9-12(2)34-18/h9-11,27H,4-8H2,1-3H3,(H,28,30)/b27-23-
• InChIKey: CXDLMPVJHPPUAH-VYIQYICTSA-N
• XLogP: 4.70
• TPSA: 131.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-imino-5-methoxy-8-methyl-6-oxopyrano[3,2-g]chromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[(2-imino-5-methoxy-8-methyl-6-oxopyrano[3,2-g]chromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 56837479) is ethyl 2-[(2-imino-5-methoxy-8-methyl-6-oxopyrano[3,2-g]chromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[(2-imino-5-methoxy-8-methyl-6-oxopyrano[3,2-g]chromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[(2-imino-5-methoxy-8-methyl-6-oxopyrano[3,2-g]chromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is [H]/N=c1\oc2cc3oc(C)cc(=O)c3c(OC)c2cc1C(=O)Nc1sc2c(c1C(=O)OCC)CCCC2.

What is the InChIKey of ethyl 2-[(2-imino-5-methoxy-8-methyl-6-oxopyrano[3,2-g]chromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is CXDLMPVJHPPUAH-VYIQYICTSA-N. The full InChI is InChI=1S/C26H24N2O7S/c1-4-33-26(31)20-13-7-5-6-8-19(13)36-25(20)28-24(30)15-10-14-17(35-23(15)27)11-18-21(22(14)32-3)16(29)9-12(2)34-18/h9-11,27H,4-8H2,1-3H3,(H,28,30)/b27-23-.

What are the key properties of ethyl 2-[(2-imino-5-methoxy-8-methyl-6-oxopyrano[3,2-g]chromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[(2-imino-5-methoxy-8-methyl-6-oxopyrano[3,2-g]chromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 508.55 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2-imino-5-methoxy-8-methyl-6-oxopyrano[3,2-g]chromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 56837479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).