5,7,11-triamino-7-(1-benzothiophen-5-yl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C28H27N5O3S2 — CID 175145199

About 5,7,11-triamino-7-(1-benzothiophen-5-yl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5,7,11-triamino-7-(1-benzothiophen-5-yl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175145199) has the molecular formula C28H27N5O3S2 and a molecular weight of 545.69 g/mol. Its IUPAC name is 5,7,11-triamino-7-(1-benzothiophen-5-yl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 5,7,11-triamino-7-(1-benzothiophen-5-yl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 175145199
• Molecular Formula: C28H27N5O3S2
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.16
• IUPAC Name: 5,7,11-triamino-7-(1-benzothiophen-5-yl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: C=CC(=O)N1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc3sccc3c2)C1
• InChI: InChI=1S/C28H27N5O3S2/c1-2-20(34)33-10-3-4-16(13-33)32-27(36)25-22-21-17(6-7-18(29)24(21)38-25)28(31,26(35)23(22)30)15-5-8-19-14(12-15)9-11-37-19/h2,5-9,11-12,16,23H,1,3-4,10,13,29-31H2,(H,32,36)
• InChIKey: BSEYNLGWYPUMKF-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 144.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-7-(1-benzothiophen-5-yl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 5,7,11-triamino-7-(1-benzothiophen-5-yl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175145199) is 5,7,11-triamino-7-(1-benzothiophen-5-yl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 5,7,11-triamino-7-(1-benzothiophen-5-yl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 5,7,11-triamino-7-(1-benzothiophen-5-yl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc3sccc3c2)C1.

What is the InChIKey of 5,7,11-triamino-7-(1-benzothiophen-5-yl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is BSEYNLGWYPUMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3S2/c1-2-20(34)33-10-3-4-16(13-33)32-27(36)25-22-21-17(6-7-18(29)24(21)38-25)28(31,26(35)23(22)30)15-5-8-19-14(12-15)9-11-37-19/h2,5-9,11-12,16,23H,1,3-4,10,13,29-31H2,(H,32,36).

What are the key properties of 5,7,11-triamino-7-(1-benzothiophen-5-yl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

5,7,11-triamino-7-(1-benzothiophen-5-yl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 545.69 g/mol, XLogP of 3.39, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,11-triamino-7-(1-benzothiophen-5-yl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175145199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).