dimethyl 2-[[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]hexanedioate

C20H27N3O5S — CID 154809091

IUPACdimethyl 2-[[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]hexanedioate
SMILESCOC(=O)CCCC(NC(=S)N1CC2C[C@H](C1)Cn1c2cccc1=O)C(=O)OC
InChIInChI=1S/C20H27N3O5S/c1-27-18(25)8-3-5-15(19(26)28-2)21-20(29)22-10-13-9-14(12-22)16-6-4-7-17(24)23(16)11-13/h4,6-7,13-15H,3,5,8-12H2,1-2H3,(H,21,29)/t13-,14?,15?/m1/s1
InChIKeyMUHPWJOPCNVMAU-WLYUNCDWSA-N
MW421.52 g/mol
LogP1.03
Rot. Bonds6

About dimethyl 2-[[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]hexanedioate

dimethyl 2-[[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]hexanedioate (PubChem CID 154809091) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is dimethyl 2-[[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]hexanedioate.

Molecular Properties

Compound Namedimethyl 2-[[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]hexanedioate
PubChem CID154809091
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Namedimethyl 2-[[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]hexanedioate
SMILESCOC(=O)CCCC(NC(=S)N1CC2C[C@H](C1)Cn1c2cccc1=O)C(=O)OC
InChIInChI=1S/C20H27N3O5S/c1-27-18(25)8-3-5-15(19(26)28-2)21-20(29)22-10-13-9-14(12-22)16-6-4-7-17(24)23(16)11-13/h4,6-7,13-15H,3,5,8-12H2,1-2H3,(H,21,29)/t13-,14?,15?/m1/s1
InChIKeyMUHPWJOPCNVMAU-WLYUNCDWSA-N
XLogP1.03
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2S)-2-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]hexanedioate
CID 162909813
dimethyl 2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]hexanedioate
CID 4303222
dimethyl (2R)-2-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]hexanedioate
CID 98136705
dimethyl 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]butanedioate
CID 154808306
methyl 5-oxo-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentanoate
CID 5047312
methyl 3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]propanoate
CID 163075475
methyl 4-methyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]pentanoate
CID 3749359
(1S,9S)-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 124775453
(1S,9S)-6-oxo-N-(1-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 154808315
ethyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 162954329
methyl 4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]benzoate
CID 3827692
(1R,9R)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40542666

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]hexanedioate?
The IUPAC name of dimethyl 2-[[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]hexanedioate (CID 154809091) is dimethyl 2-[[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]hexanedioate.
What is the SMILES notation for dimethyl 2-[[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]hexanedioate?
The canonical SMILES for dimethyl 2-[[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]hexanedioate is COC(=O)CCCC(NC(=S)N1CC2C[C@H](C1)Cn1c2cccc1=O)C(=O)OC.
What is the InChIKey of dimethyl 2-[[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]hexanedioate?
The InChIKey is MUHPWJOPCNVMAU-WLYUNCDWSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-27-18(25)8-3-5-15(19(26)28-2)21-20(29)22-10-13-9-14(12-22)16-6-4-7-17(24)23(16)11-13/h4,6-7,13-15H,3,5,8-12H2,1-2H3,(H,21,29)/t13-,14?,15?/m1/s1.
What are the key properties of dimethyl 2-[[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]hexanedioate?
dimethyl 2-[[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]hexanedioate has a molecular weight of 421.52 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]hexanedioate is sourced from PubChem (CID 154809091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).