8-(2-aminophenyl)sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

C18H11NO3S — CID 3084823

IUPAC8-(2-aminophenyl)sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESNc1ccccc1Sc1ccc2c3c(cccc13)C(=O)OC2=O
InChIInChI=1S/C18H11NO3S/c19-13-6-1-2-7-15(13)23-14-9-8-12-16-10(14)4-3-5-11(16)17(20)22-18(12)21/h1-9H,19H2
InChIKeyINCMZXBJTDCMCP-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.88
Rot. Bonds2

About 8-(2-aminophenyl)sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

8-(2-aminophenyl)sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (PubChem CID 3084823) has the molecular formula C18H11NO3S and a molecular weight of 321.36 g/mol. Its IUPAC name is 8-(2-aminophenyl)sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.

Molecular Properties

Compound Name8-(2-aminophenyl)sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
PubChem CID3084823
Molecular FormulaC18H11NO3S
Molecular Weight321.36 g/mol
Exact Mass321.05
IUPAC Name8-(2-aminophenyl)sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESNc1ccccc1Sc1ccc2c3c(cccc13)C(=O)OC2=O
InChIInChI=1S/C18H11NO3S/c19-13-6-1-2-7-15(13)23-14-9-8-12-16-10(14)4-3-5-11(16)17(20)22-18(12)21/h1-9H,19H2
InChIKeyINCMZXBJTDCMCP-UHFFFAOYSA-N
XLogP3.88
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(2-aminophenyl)sulfanyl-5-methylbenzoate
CID 164666443
N-[2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]acetamide
CID 4520522
7-Nitro-8-phenylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
CID 12191021
4-(2-Aminophenyl)sulfanylnaphthalene-1,8-dicarboxylic acid
CID 20287812
5-(2-Aminophenyl)sulfanylbenzo[e][2]benzofuran-1,3-dione
CID 54356958
[4-(2-Aminophenyl)sulfanylnaphthalene-1-carbonyl] 4-(2-aminophenyl)sulfanylnaphthalene-1-carboxylate
CID 57153880
4-(2-Aminophenyl)sulfanylnaphthalene-1,2-dicarboxylic acid
CID 68139563
4-(2-Aminophenyl)sulfanylnaphthalene-1-carboxylic acid
CID 68139566
7-Amino-8-sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
CID 86050599
5-(2-Aminophenyl)sulfanyl-8-[4-(2-aminophenyl)sulfanyl-8-carboxynaphthalene-1-carbonyl]oxycarbonylnaphthalene-1-carboxylic acid
CID 88481890
10-Isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-4,18-dicarbonitrile
CID 140848285
10-Isocyano-13,15-dioxo-14-oxa-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-18-carbonitrile
CID 140848306

Frequently Asked Questions

What is the IUPAC name of 8-(2-aminophenyl)sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The IUPAC name of 8-(2-aminophenyl)sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (CID 3084823) is 8-(2-aminophenyl)sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.
What is the SMILES notation for 8-(2-aminophenyl)sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The canonical SMILES for 8-(2-aminophenyl)sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is Nc1ccccc1Sc1ccc2c3c(cccc13)C(=O)OC2=O.
What is the InChIKey of 8-(2-aminophenyl)sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The InChIKey is INCMZXBJTDCMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO3S/c19-13-6-1-2-7-15(13)23-14-9-8-12-16-10(14)4-3-5-11(16)17(20)22-18(12)21/h1-9H,19H2.
What are the key properties of 8-(2-aminophenyl)sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
8-(2-aminophenyl)sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione has a molecular weight of 321.36 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminophenyl)sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is sourced from PubChem (CID 3084823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).