5,7,11-triamino-7-(2-chloro-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C31H28ClN5O4S — CID 175131538

About 5,7,11-triamino-7-(2-chloro-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5,7,11-triamino-7-(2-chloro-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175131538) has the molecular formula C31H28ClN5O4S and a molecular weight of 602.12 g/mol. Its IUPAC name is 5,7,11-triamino-7-(2-chloro-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpyrrolidin-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-(2-chloro-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 175131538
• Molecular Formula: C31H28ClN5O4S
• Molecular Weight: 602.12 g/mol
• Exact Mass: 601.16
• IUPAC Name: 5,7,11-triamino-7-(2-chloro-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: C=CC(=O)N1CCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)cc2Cl)C1
• InChI: InChI=1S/C31H28ClN5O4S/c1-2-23(38)37-13-12-16(15-37)36-30(40)28-25-24-20(10-11-22(33)27(24)42-28)31(35,29(39)26(25)34)19-9-8-18(14-21(19)32)41-17-6-4-3-5-7-17/h2-11,14,16,26H,1,12-13,15,33-35H2,(H,36,40)
• InChIKey: ORHLKCYCBWOOIE-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 153.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.12
LogP ≤ 5	4.23
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-(2-chloro-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpyrrolidin-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-(2-chloro-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175131538) is 5,7,11-triamino-7-(2-chloro-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpyrrolidin-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-(2-chloro-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpyrrolidin-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-(2-chloro-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1CCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)cc2Cl)C1.

What is the InChIKey of 5,7,11-triamino-7-(2-chloro-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is ORHLKCYCBWOOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN5O4S/c1-2-23(38)37-13-12-16(15-37)36-30(40)28-25-24-20(10-11-22(33)27(24)42-28)31(35,29(39)26(25)34)19-9-8-18(14-21(19)32)41-17-6-4-3-5-7-17/h2-11,14,16,26H,1,12-13,15,33-35H2,(H,36,40).

What are the key properties of 5,7,11-triamino-7-(2-chloro-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

5,7,11-triamino-7-(2-chloro-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 602.12 g/mol, XLogP of 4.23, 6 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-(2-chloro-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175131538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).