7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(5S)-3-prop-2-enoyl-1,3-thiazinan-5-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C29H25N5O4S2 — CID 142369163

About 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(5S)-3-prop-2-enoyl-1,3-thiazinan-5-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(5S)-3-prop-2-enoyl-1,3-thiazinan-5-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 142369163) has the molecular formula C29H25N5O4S2 and a molecular weight of 571.68 g/mol. Its IUPAC name is 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(5S)-3-prop-2-enoyl-1,3-thiazinan-5-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-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(5S)-3-prop-2-enoyl-1,3-thiazinan-5-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 142369163
• Molecular Formula: C29H25N5O4S2
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.13
• IUPAC Name: 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(5S)-3-prop-2-enoyl-1,3-thiazinan-5-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)N1CSC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
• InChI: InChI=1S/C29H25N5O4S2/c1-3-23(35)33-14-18(15-39-16-33)31-27(36)26-25-24-22(11-12-30-28(24)40-26)34(29(37)32-25)21-10-9-20(13-17(21)2)38-19-7-5-4-6-8-19/h3-13,18H,1,14-16H2,2H3,(H,31,36)(H,32,37)/t18-/m0/s1
• InChIKey: GDTIRTZKUPJGHO-SFHVURJKSA-N
• XLogP: 5.90
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	5.90
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-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(5S)-3-prop-2-enoyl-1,3-thiazinan-5-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-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(5S)-3-prop-2-enoyl-1,3-thiazinan-5-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 142369163) is 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(5S)-3-prop-2-enoyl-1,3-thiazinan-5-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-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(5S)-3-prop-2-enoyl-1,3-thiazinan-5-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-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(5S)-3-prop-2-enoyl-1,3-thiazinan-5-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)N1CSC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1.

What is the InChIKey of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(5S)-3-prop-2-enoyl-1,3-thiazinan-5-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 GDTIRTZKUPJGHO-SFHVURJKSA-N. The full InChI is InChI=1S/C29H25N5O4S2/c1-3-23(35)33-14-18(15-39-16-33)31-27(36)26-25-24-22(11-12-30-28(24)40-26)34(29(37)32-25)21-10-9-20(13-17(21)2)38-19-7-5-4-6-8-19/h3-13,18H,1,14-16H2,2H3,(H,31,36)(H,32,37)/t18-/m0/s1.

What are the key properties of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(5S)-3-prop-2-enoyl-1,3-thiazinan-5-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(5S)-3-prop-2-enoyl-1,3-thiazinan-5-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 571.68 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(5S)-3-prop-2-enoyl-1,3-thiazinan-5-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 142369163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).