(1S)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one

C10H11N3O2S — CID 129307342

IUPAC(1S)-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)N2Cc3ncsc3[C@@H]1C2
InChIInChI=1S/C10H11N3O2S/c1-2-3-15-13-8-5-12(10(13)14)4-7-9(8)16-6-11-7/h2,6,8H,1,3-5H2/t8-/m0/s1
InChIKeyDXUIALAYFHMRIV-QMMMGPOBSA-N
MW237.28 g/mol
LogP1.55
Rot. Bonds3

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

(1S)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one (PubChem CID 129307342) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is (1S)-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)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one
PubChem CID129307342
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Name(1S)-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)N2Cc3ncsc3[C@@H]1C2
InChIInChI=1S/C10H11N3O2S/c1-2-3-15-13-8-5-12(10(13)14)4-7-9(8)16-6-11-7/h2,6,8H,1,3-5H2/t8-/m0/s1
InChIKeyDXUIALAYFHMRIV-QMMMGPOBSA-N
XLogP1.55
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,7S)-N-(2-azidoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide
CID 129275059
N-(2-azidoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide
CID 129275061
tert-butyl 2-[(1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl]-4,5-dihydroimidazole-1-carboxylate
CID 129275062
tert-butyl 2-[(1S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl]-4,5-dihydroimidazole-1-carboxylate
CID 129275063
Tert-butyl 2-(9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl)-4,5-dihydroimidazole-1-carboxylate
CID 129275064
(1S)-N-(2-azidoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide
CID 129275067
(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
(1S)-9-oxo-10-prop-2-enoxy-N-propyl-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide
CID 129307340
(7S)-N-(2-azidoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide
CID 129307344
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
tert-butyl 2-[(7R)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl]-4,5-dihydroimidazole-1-carboxylate
CID 129307347
7-Methyl-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one
CID 129309107

Frequently Asked Questions

What is the IUPAC name of (1S)-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)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one (CID 129307342) is (1S)-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)-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)-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)N2Cc3ncsc3[C@@H]1C2.
What is the InChIKey of (1S)-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 DXUIALAYFHMRIV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11N3O2S/c1-2-3-15-13-8-5-12(10(13)14)4-7-9(8)16-6-11-7/h2,6,8H,1,3-5H2/t8-/m0/s1.
What are the key properties of (1S)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one?
(1S)-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 237.28 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-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 129307342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).