methyl 2-[(1R,11S,12R,16R)-13,15-dioxo-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]-4,5-dimethylthiophene-3-carboxylate

C27H22N2O5S2 — CID 40906755

About methyl 2-[(1R,11S,12R,16R)-13,15-dioxo-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[(1R,11S,12R,16R)-13,15-dioxo-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 40906755) has the molecular formula C27H22N2O5S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is methyl 2-[(1R,11S,12R,16R)-13,15-dioxo-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(1R,11S,12R,16R)-13,15-dioxo-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 40906755
• Molecular Formula: C27H22N2O5S2
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.10
• IUPAC Name: methyl 2-[(1R,11S,12R,16R)-13,15-dioxo-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]-4,5-dimethylthiophene-3-carboxylate
• SMILES: COC(=O)c1c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2c4ccccc4C=CN2[C@@H]3C(=O)c2cccs2)sc(C)c1C
• InChI: InChI=1S/C27H22N2O5S2/c1-13-14(2)36-26(18(13)27(33)34-3)29-24(31)19-20(25(29)32)22(23(30)17-9-6-12-35-17)28-11-10-15-7-4-5-8-16(15)21(19)28/h4-12,19-22H,1-3H3/t19-,20-,21+,22+/m1/s1
• InChIKey: XRJPOPAWGLBWLU-CZYKHXBRSA-N
• XLogP: 4.61
• TPSA: 83.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,11S,12R,16R)-13,15-dioxo-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of methyl 2-[(1R,11S,12R,16R)-13,15-dioxo-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]-4,5-dimethylthiophene-3-carboxylate (CID 40906755) is methyl 2-[(1R,11S,12R,16R)-13,15-dioxo-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]-4,5-dimethylthiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[(1R,11S,12R,16R)-13,15-dioxo-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]-4,5-dimethylthiophene-3-carboxylate?

The canonical SMILES for methyl 2-[(1R,11S,12R,16R)-13,15-dioxo-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2c4ccccc4C=CN2[C@@H]3C(=O)c2cccs2)sc(C)c1C.

What is the InChIKey of methyl 2-[(1R,11S,12R,16R)-13,15-dioxo-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]-4,5-dimethylthiophene-3-carboxylate?

The InChIKey is XRJPOPAWGLBWLU-CZYKHXBRSA-N. The full InChI is InChI=1S/C27H22N2O5S2/c1-13-14(2)36-26(18(13)27(33)34-3)29-24(31)19-20(25(29)32)22(23(30)17-9-6-12-35-17)28-11-10-15-7-4-5-8-16(15)21(19)28/h4-12,19-22H,1-3H3/t19-,20-,21+,22+/m1/s1.

What are the key properties of methyl 2-[(1R,11S,12R,16R)-13,15-dioxo-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]-4,5-dimethylthiophene-3-carboxylate?

methyl 2-[(1R,11S,12R,16R)-13,15-dioxo-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 518.62 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,11S,12R,16R)-13,15-dioxo-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 40906755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).