(14R)-14-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

C20H19N3O2S — CID 95147408

IUPAC(14R)-14-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
SMILESCC(C)(O)C#Cc1ccc([C@@H]2CC(=O)NCc3nc4ccccn4c32)s1
InChIInChI=1S/C20H19N3O2S/c1-20(2,25)9-8-13-6-7-16(26-13)14-11-18(24)21-12-15-19(14)23-10-4-3-5-17(23)22-15/h3-7,10,14,25H,11-12H2,1-2H3,(H,21,24)/t14-/m0/s1
InChIKeyJGDQANCLOYSNNS-AWEZNQCLSA-N
MW365.46 g/mol
LogP2.67
Rot. Bonds1

About (14R)-14-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

(14R)-14-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one (PubChem CID 95147408) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is (14R)-14-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one.

Molecular Properties

Compound Name(14R)-14-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
PubChem CID95147408
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name(14R)-14-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
SMILESCC(C)(O)C#Cc1ccc([C@@H]2CC(=O)NCc3nc4ccccn4c32)s1
InChIInChI=1S/C20H19N3O2S/c1-20(2,25)9-8-13-6-7-16(26-13)14-11-18(24)21-12-15-19(14)23-10-4-3-5-17(23)22-15/h3-7,10,14,25H,11-12H2,1-2H3,(H,21,24)/t14-/m0/s1
InChIKeyJGDQANCLOYSNNS-AWEZNQCLSA-N
XLogP2.67
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (14R)-14-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one with MolForge

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Related Compounds

(8R)-2-amino-8-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95133157
14-(3-methylimidazo[1,5-a]pyridin-1-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 56863575
(14R)-14-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95132771
14-(5-cyclohexyl-1H-pyrazol-4-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 50957537
14-(3-hydroxy-4-methoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 50951377
(14S)-14-(6-methoxy-3-pyridinyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95120911
14-(5-chloro-2,4-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 50960349
(14R)-14-(5-chloro-2,3-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95143649
(14S)-14-(4-chloro-1-methylindazol-3-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95124777
5-methyl-14-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 50980503
14-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 50969776
14-[1-(3-methylphenyl)pyrazol-4-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 50956795

Frequently Asked Questions

What is the IUPAC name of (14R)-14-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
The IUPAC name of (14R)-14-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one (CID 95147408) is (14R)-14-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one.
What is the SMILES notation for (14R)-14-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
The canonical SMILES for (14R)-14-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one is CC(C)(O)C#Cc1ccc([C@@H]2CC(=O)NCc3nc4ccccn4c32)s1.
What is the InChIKey of (14R)-14-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
The InChIKey is JGDQANCLOYSNNS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-20(2,25)9-8-13-6-7-16(26-13)14-11-18(24)21-12-15-19(14)23-10-4-3-5-17(23)22-15/h3-7,10,14,25H,11-12H2,1-2H3,(H,21,24)/t14-/m0/s1.
What are the key properties of (14R)-14-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
(14R)-14-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one has a molecular weight of 365.46 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-14-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one is sourced from PubChem (CID 95147408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).