3-[(1S,9S)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoic acid

C18H16N2O3S — CID 95732621

IUPAC3-[(1S,9S)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoic acid
SMILESC[C@]12C[C@H](NC(=S)N1c1cccc(C(=O)O)c1)c1ccccc1O2
InChIInChI=1S/C18H16N2O3S/c1-18-10-14(13-7-2-3-8-15(13)23-18)19-17(24)20(18)12-6-4-5-11(9-12)16(21)22/h2-9,14H,10H2,1H3,(H,19,24)(H,21,22)/t14-,18-/m0/s1
InChIKeyMOSRBLIPFJAIHS-KSSFIOAISA-N
MW340.40 g/mol
LogP3.32
Rot. Bonds2

About 3-[(1S,9S)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoic acid

3-[(1S,9S)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoic acid (PubChem CID 95732621) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-[(1S,9S)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoic acid.

Molecular Properties

Compound Name3-[(1S,9S)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoic acid
PubChem CID95732621
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name3-[(1S,9S)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoic acid
SMILESC[C@]12C[C@H](NC(=S)N1c1cccc(C(=O)O)c1)c1ccccc1O2
InChIInChI=1S/C18H16N2O3S/c1-18-10-14(13-7-2-3-8-15(13)23-18)19-17(24)20(18)12-6-4-5-11(9-12)16(21)22/h2-9,14H,10H2,1H3,(H,19,24)(H,21,22)/t14-,18-/m0/s1
InChIKeyMOSRBLIPFJAIHS-KSSFIOAISA-N
XLogP3.32
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-methyl-10-(3-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 4608057
10-(3,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 43840776
3-[(1S,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoate
CID 7183373
3-[(1R,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoic acid
CID 7183416
(1S,9R)-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid
CID 99110943
N-cyclopentyl-3-[(1R,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide
CID 40500897
4-fluoro-9-methyl-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 18591005
N-(4-acetamidophenyl)-3-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide
CID 98201941
methyl 9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 46369524
9-methyl-10-(2-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 4608056
10-(2,3-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 3394505
4-bromo-10-(3-bromophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 4084295

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,9S)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoic acid?
The IUPAC name of 3-[(1S,9S)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoic acid (CID 95732621) is 3-[(1S,9S)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoic acid.
What is the SMILES notation for 3-[(1S,9S)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoic acid?
The canonical SMILES for 3-[(1S,9S)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoic acid is C[C@]12C[C@H](NC(=S)N1c1cccc(C(=O)O)c1)c1ccccc1O2.
What is the InChIKey of 3-[(1S,9S)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoic acid?
The InChIKey is MOSRBLIPFJAIHS-KSSFIOAISA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-18-10-14(13-7-2-3-8-15(13)23-18)19-17(24)20(18)12-6-4-5-11(9-12)16(21)22/h2-9,14H,10H2,1H3,(H,19,24)(H,21,22)/t14-,18-/m0/s1.
What are the key properties of 3-[(1S,9S)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoic acid?
3-[(1S,9S)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoic acid has a molecular weight of 340.40 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,9S)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoic acid is sourced from PubChem (CID 95732621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).