7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylic acid

C14H7NO3S2 — CID 71154433

IUPAC7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylic acid
SMILESO=C(O)c1c(=O)c2ccsc2n2c1sc1ccccc12
InChIInChI=1S/C14H7NO3S2/c16-11-7-5-6-19-12(7)15-8-3-1-2-4-9(8)20-13(15)10(11)14(17)18/h1-6H,(H,17,18)
InChIKeyCVRODHJSGGEMRD-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.43
Rot. Bonds1

About 7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylic acid

7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylic acid (PubChem CID 71154433) has the molecular formula C14H7NO3S2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylic acid.

Molecular Properties

Compound Name7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylic acid
PubChem CID71154433
Molecular FormulaC14H7NO3S2
Molecular Weight301.35 g/mol
Exact Mass300.99
IUPAC Name7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylic acid
SMILESO=C(O)c1c(=O)c2ccsc2n2c1sc1ccccc12
InChIInChI=1S/C14H7NO3S2/c16-11-7-5-6-19-12(7)15-8-3-1-2-4-9(8)20-13(15)10(11)14(17)18/h1-6H,(H,17,18)
InChIKeyCVRODHJSGGEMRD-UHFFFAOYSA-N
XLogP3.43
TPSA58.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylic acid?
The IUPAC name of 7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylic acid (CID 71154433) is 7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylic acid.
What is the SMILES notation for 7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylic acid?
The canonical SMILES for 7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylic acid is O=C(O)c1c(=O)c2ccsc2n2c1sc1ccccc12.
What is the InChIKey of 7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylic acid?
The InChIKey is CVRODHJSGGEMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7NO3S2/c16-11-7-5-6-19-12(7)15-8-3-1-2-4-9(8)20-13(15)10(11)14(17)18/h1-6H,(H,17,18).
What are the key properties of 7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylic acid?
7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxylic acid is sourced from PubChem (CID 71154433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).