(1S,7S)-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 129275103

IUPAC(1S,7S)-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
SMILESC=CCON1C(=O)N2C[C@H]1c1scnc1[C@H]2C1=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)/t8-,10-/m0/s1
InChIKeyDWENFCFIDPHFNI-WPRPVWTQSA-N
MW305.36 g/mol
LogP1.10
Rot. Bonds4

About (1S,7S)-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

(1S,7S)-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 129275103) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is (1S,7S)-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 Name(1S,7S)-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 CID129275103
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name(1S,7S)-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
SMILESC=CCON1C(=O)N2C[C@H]1c1scnc1[C@H]2C1=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)/t8-,10-/m0/s1
InChIKeyDWENFCFIDPHFNI-WPRPVWTQSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,7S)-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 (1S,7S)-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 129275103) is (1S,7S)-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 (1S,7S)-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 (1S,7S)-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)N2C[C@H]1c1scnc1[C@H]2C1=NCCN1.
What is the InChIKey of (1S,7S)-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-WPRPVWTQSA-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)/t8-,10-/m0/s1.
What are the key properties of (1S,7S)-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?
(1S,7S)-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 (1S,7S)-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 129275103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).