7-(4,5-dihydro-1H-imidazol-2-yl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one

C13H15N5O2S — CID 129307346

IUPAC7-(4,5-dihydro-1H-imidazol-2-yl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one
SMILESC=CCON1C(=O)N2CC1c1scnc1C2C1=NCCN1
InChIInChI=1S/C13H15N5O2S/c1-2-5-20-18-8-6-17(13(18)19)10(12-14-3-4-15-12)9-11(8)21-7-16-9/h2,7-8,10H,1,3-6H2,(H,14,15)
InChIKeyDWENFCFIDPHFNI-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.10
Rot. Bonds4

About 7-(4,5-dihydro-1H-imidazol-2-yl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one

7-(4,5-dihydro-1H-imidazol-2-yl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one (PubChem CID 129307346) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 7-(4,5-dihydro-1H-imidazol-2-yl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one.

Molecular Properties

Compound Name7-(4,5-dihydro-1H-imidazol-2-yl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one
PubChem CID129307346
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name7-(4,5-dihydro-1H-imidazol-2-yl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one
SMILESC=CCON1C(=O)N2CC1c1scnc1C2C1=NCCN1
InChIInChI=1S/C13H15N5O2S/c1-2-5-20-18-8-6-17(13(18)19)10(12-14-3-4-15-12)9-11(8)21-7-16-9/h2,7-8,10H,1,3-6H2,(H,14,15)
InChIKeyDWENFCFIDPHFNI-UHFFFAOYSA-N
XLogP1.10
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(4,5-dihydro-1H-imidazol-2-yl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one with MolForge

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Related Compounds

CID 141632562
CID 141632562
CID 173695895
CID 173695895
CID 173695900
CID 173695900
CID 87801213
CID 87801213
CID 129275047
CID 129275047
CID 129275059
CID 129275059
CID 129275061
CID 129275061
CID 129275062
CID 129275062
CID 129275063
CID 129275063
CID 129275064
CID 129275064
CID 129275067
CID 129275067
CID 129275068
CID 129275068

Frequently Asked Questions

What is the IUPAC name of 7-(4,5-dihydro-1H-imidazol-2-yl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one?
The IUPAC name of 7-(4,5-dihydro-1H-imidazol-2-yl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one (CID 129307346) is 7-(4,5-dihydro-1H-imidazol-2-yl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one.
What is the SMILES notation for 7-(4,5-dihydro-1H-imidazol-2-yl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one?
The canonical SMILES for 7-(4,5-dihydro-1H-imidazol-2-yl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one is C=CCON1C(=O)N2CC1c1scnc1C2C1=NCCN1.
What is the InChIKey of 7-(4,5-dihydro-1H-imidazol-2-yl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one?
The InChIKey is DWENFCFIDPHFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c1-2-5-20-18-8-6-17(13(18)19)10(12-14-3-4-15-12)9-11(8)21-7-16-9/h2,7-8,10H,1,3-6H2,(H,14,15).
What are the key properties of 7-(4,5-dihydro-1H-imidazol-2-yl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one?
7-(4,5-dihydro-1H-imidazol-2-yl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one has a molecular weight of 305.36 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,5-dihydro-1H-imidazol-2-yl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one is sourced from PubChem (CID 129307346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).