7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C31H25N5O5S — CID 130475256

About 7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 130475256) has the molecular formula C31H25N5O5S and a molecular weight of 579.64 g/mol. Its IUPAC name is 7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 130475256
• Molecular Formula: C31H25N5O5S
• Molecular Weight: 579.64 g/mol
• Exact Mass: 579.16
• IUPAC Name: 7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: C=CC(=O)N1CCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3cccc4ccoc34)cc2C)C1
• InChI: InChI=1S/C31H25N5O5S/c1-3-24(37)35-13-10-19(16-35)33-29(38)28-26-25-22(9-12-32-30(25)42-28)36(31(39)34-26)21-8-7-20(15-17(21)2)41-23-6-4-5-18-11-14-40-27(18)23/h3-9,11-12,14-15,19H,1,10,13,16H2,2H3,(H,33,38)(H,34,39)
• InChIKey: KVFZMKYKBDPAIR-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 117.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.64
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 130475256) is 7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1CCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3cccc4ccoc34)cc2C)C1.

What is the InChIKey of 7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is KVFZMKYKBDPAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O5S/c1-3-24(37)35-13-10-19(16-35)33-29(38)28-26-25-22(9-12-32-30(25)42-28)36(31(39)34-26)21-8-7-20(15-17(21)2)41-23-6-4-5-18-11-14-40-27(18)23/h3-9,11-12,14-15,19H,1,10,13,16H2,2H3,(H,33,38)(H,34,39).

What are the key properties of 7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 579.64 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(1-benzofuran-7-yloxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 130475256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).