N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]ethanethioamide

C16H17N3O4S — CID 98077428

IUPACN-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]ethanethioamide
SMILESCOc1ccc(C2=NO[C@@H]3[C@@H]4CO[C@H](O4)/C(=N/NC(C)=S)[C@H]23)cc1
InChIInChI=1S/C16H17N3O4S/c1-8(24)17-18-14-12-13(9-3-5-10(20-2)6-4-9)19-23-15(12)11-7-21-16(14)22-11/h3-6,11-12,15-16H,7H2,1-2H3,(H,17,24)/b18-14+/t11-,12-,15+,16+/m0/s1
InChIKeyWKUKFHWOJANEEF-HNJCYUIESA-N
MW347.40 g/mol
LogP1.46
Rot. Bonds3

About N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]ethanethioamide

N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]ethanethioamide (PubChem CID 98077428) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]ethanethioamide.

Molecular Properties

Compound NameN-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]ethanethioamide
PubChem CID98077428
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC NameN-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]ethanethioamide
SMILESCOc1ccc(C2=NO[C@@H]3[C@@H]4CO[C@H](O4)/C(=N/NC(C)=S)[C@H]23)cc1
InChIInChI=1S/C16H17N3O4S/c1-8(24)17-18-14-12-13(9-3-5-10(20-2)6-4-9)19-23-15(12)11-7-21-16(14)22-11/h3-6,11-12,15-16H,7H2,1-2H3,(H,17,24)/b18-14+/t11-,12-,15+,16+/m0/s1
InChIKeyWKUKFHWOJANEEF-HNJCYUIESA-N
XLogP1.46
TPSA73.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]ethanethioamide?
The IUPAC name of N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]ethanethioamide (CID 98077428) is N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]ethanethioamide.
What is the SMILES notation for N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]ethanethioamide?
The canonical SMILES for N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]ethanethioamide is COc1ccc(C2=NO[C@@H]3[C@@H]4CO[C@H](O4)/C(=N/NC(C)=S)[C@H]23)cc1.
What is the InChIKey of N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]ethanethioamide?
The InChIKey is WKUKFHWOJANEEF-HNJCYUIESA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-8(24)17-18-14-12-13(9-3-5-10(20-2)6-4-9)19-23-15(12)11-7-21-16(14)22-11/h3-6,11-12,15-16H,7H2,1-2H3,(H,17,24)/b18-14+/t11-,12-,15+,16+/m0/s1.
What are the key properties of N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]ethanethioamide?
N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]ethanethioamide has a molecular weight of 347.40 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]ethanethioamide is sourced from PubChem (CID 98077428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).