ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]thiophene-3-carboxylate

C28H30N4O4S2 — CID 6572265

About ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]thiophene-3-carboxylate

ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]thiophene-3-carboxylate (PubChem CID 6572265) has the molecular formula C28H30N4O4S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]thiophene-3-carboxylate
• PubChem CID: 6572265
• Molecular Formula: C28H30N4O4S2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.17
• IUPAC Name: ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=S)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)sc(C(=O)Nc2ccccc2C)c1C
• InChI: InChI=1S/C28H30N4O4S2/c1-4-36-27(35)23-17(3)24(25(34)29-20-9-6-5-8-16(20)2)38-26(23)30-28(37)31-13-18-12-19(15-31)21-10-7-11-22(33)32(21)14-18/h5-11,18-19H,4,12-15H2,1-3H3,(H,29,34)(H,30,37)/t18-,19+/m1/s1
• InChIKey: ABCTVPQIJZRWRP-MOPGFXCFSA-N
• XLogP: 4.77
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]thiophene-3-carboxylate?

The IUPAC name of ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]thiophene-3-carboxylate (CID 6572265) is ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)sc(C(=O)Nc2ccccc2C)c1C.

What is the InChIKey of ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]thiophene-3-carboxylate?

The InChIKey is ABCTVPQIJZRWRP-MOPGFXCFSA-N. The full InChI is InChI=1S/C28H30N4O4S2/c1-4-36-27(35)23-17(3)24(25(34)29-20-9-6-5-8-16(20)2)38-26(23)30-28(37)31-13-18-12-19(15-31)21-10-7-11-22(33)32(21)14-18/h5-11,18-19H,4,12-15H2,1-3H3,(H,29,34)(H,30,37)/t18-,19+/m1/s1.

What are the key properties of ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]thiophene-3-carboxylate?

ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]thiophene-3-carboxylate has a molecular weight of 550.71 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 6572265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).