2-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)methylsulfanyl]acetic acid

C14H13NO3S — CID 53215488

IUPAC2-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1cc2cccc3c2n(c1=O)CC3
InChIInChI=1S/C14H13NO3S/c16-12(17)8-19-7-11-6-10-3-1-2-9-4-5-15(13(9)10)14(11)18/h1-3,6H,4-5,7-8H2,(H,16,17)
InChIKeyHVTIPMYUXHVVIP-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.88
Rot. Bonds4

About 2-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)methylsulfanyl]acetic acid

2-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)methylsulfanyl]acetic acid (PubChem CID 53215488) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)methylsulfanyl]acetic acid
PubChem CID53215488
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name2-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1cc2cccc3c2n(c1=O)CC3
InChIInChI=1S/C14H13NO3S/c16-12(17)8-19-7-11-6-10-3-1-2-9-4-5-15(13(9)10)14(11)18/h1-3,6H,4-5,7-8H2,(H,16,17)
InChIKeyHVTIPMYUXHVVIP-UHFFFAOYSA-N
XLogP1.88
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)methylsulfanyl]acetic acid (CID 53215488) is 2-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)methylsulfanyl]acetic acid is O=C(O)CSCc1cc2cccc3c2n(c1=O)CC3.
What is the InChIKey of 2-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)methylsulfanyl]acetic acid?
The InChIKey is HVTIPMYUXHVVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c16-12(17)8-19-7-11-6-10-3-1-2-9-4-5-15(13(9)10)14(11)18/h1-3,6H,4-5,7-8H2,(H,16,17).
What are the key properties of 2-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)methylsulfanyl]acetic acid?
2-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)methylsulfanyl]acetic acid has a molecular weight of 275.33 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 53215488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).