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

C27H28N2O5S — CID 41089228

IUPACmethyl 2-[(1S,11S,12R,16S)-11-(2,2-dimethylpropanoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(=O)C(C)(C)C)sc(C)c1C
InChIInChI=1S/C27H28N2O5S/c1-13-14(2)35-25(17(13)26(33)34-6)29-23(31)18-19(24(29)32)21(22(30)27(3,4)5)28-12-11-15-9-7-8-10-16(15)20(18)28/h7-12,18-21H,1-6H3/t18-,19+,20+,21-/m0/s1
InChIKeyICVOBUZHHHQLHR-BQJUDKOJSA-N
MW492.60 g/mol
LogP4.28
Rot. Bonds3

About methyl 2-[(1S,11S,12R,16S)-11-(2,2-dimethylpropanoyl)-13,15-dioxo-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-[(1S,11S,12R,16S)-11-(2,2-dimethylpropanoyl)-13,15-dioxo-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 41089228) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is methyl 2-[(1S,11S,12R,16S)-11-(2,2-dimethylpropanoyl)-13,15-dioxo-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 Namemethyl 2-[(1S,11S,12R,16S)-11-(2,2-dimethylpropanoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]-4,5-dimethylthiophene-3-carboxylate
PubChem CID41089228
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Namemethyl 2-[(1S,11S,12R,16S)-11-(2,2-dimethylpropanoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(=O)C(C)(C)C)sc(C)c1C
InChIInChI=1S/C27H28N2O5S/c1-13-14(2)35-25(17(13)26(33)34-6)29-23(31)18-19(24(29)32)21(22(30)27(3,4)5)28-12-11-15-9-7-8-10-16(15)20(18)28/h7-12,18-21H,1-6H3/t18-,19+,20+,21-/m0/s1
InChIKeyICVOBUZHHHQLHR-BQJUDKOJSA-N
XLogP4.28
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 2-(11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)-4,5-dimethylthiophene-3-carboxylate
CID 3918856
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
11-(2,2-dimethylpropanoyl)-14-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3716811
11-(2,2-dimethylpropanoyl)-14-naphthalen-2-yl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 4615834
14-(2-chlorophenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3744749
(1R,11S,12R,16S)-11-(2,2-dimethylpropanoyl)-14-(4-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 100848917
(1S,11R,12S,16S)-14-(2,4-dimethoxyphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 93010622
(1S,11S,12R,16S)-14-(5-chloro-2-methoxyphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6358477
14-(5-chloro-2-methoxyphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 4638519
(1R,11S,12R,16S)-11-(2,2-dimethylpropanoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 100861624
(1R,11S,12R,16S)-14-(2-bromo-4-methylphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 41095513
(1S,11R,12R,16S)-14-(2-bromo-4-methylphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98893991

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,11S,12R,16S)-11-(2,2-dimethylpropanoyl)-13,15-dioxo-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-[(1S,11S,12R,16S)-11-(2,2-dimethylpropanoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]-4,5-dimethylthiophene-3-carboxylate (CID 41089228) is methyl 2-[(1S,11S,12R,16S)-11-(2,2-dimethylpropanoyl)-13,15-dioxo-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-[(1S,11S,12R,16S)-11-(2,2-dimethylpropanoyl)-13,15-dioxo-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-[(1S,11S,12R,16S)-11-(2,2-dimethylpropanoyl)-13,15-dioxo-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)C(C)(C)C)sc(C)c1C.
What is the InChIKey of methyl 2-[(1S,11S,12R,16S)-11-(2,2-dimethylpropanoyl)-13,15-dioxo-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 ICVOBUZHHHQLHR-BQJUDKOJSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-13-14(2)35-25(17(13)26(33)34-6)29-23(31)18-19(24(29)32)21(22(30)27(3,4)5)28-12-11-15-9-7-8-10-16(15)20(18)28/h7-12,18-21H,1-6H3/t18-,19+,20+,21-/m0/s1.
What are the key properties of methyl 2-[(1S,11S,12R,16S)-11-(2,2-dimethylpropanoyl)-13,15-dioxo-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-[(1S,11S,12R,16S)-11-(2,2-dimethylpropanoyl)-13,15-dioxo-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 492.60 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,11S,12R,16S)-11-(2,2-dimethylpropanoyl)-13,15-dioxo-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 41089228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).