(12R,14S)-7-hydroxy-3-methyl-5-thia-10-azatetracyclo[7.5.0.02,6.012,14]tetradeca-1,3,6,8-tetraene-10-carboxylic acid

C14H13NO3S — CID 126485489

IUPAC(12R,14S)-7-hydroxy-3-methyl-5-thia-10-azatetracyclo[7.5.0.02,6.012,14]tetradeca-1,3,6,8-tetraene-10-carboxylic acid
SMILESCc1csc2c(O)cc3c(c12)[C@H]1C[C@H]1CN3C(=O)O
InChIInChI=1S/C14H13NO3S/c1-6-5-19-13-10(16)3-9-12(11(6)13)8-2-7(8)4-15(9)14(17)18/h3,5,7-8,16H,2,4H2,1H3,(H,17,18)/t7-,8-/m0/s1
InChIKeyOWMVYVIRYJTWRD-YUMQZZPRSA-N
MW275.33 g/mol
LogP3.52
Rot. Bonds

About (12R,14S)-7-hydroxy-3-methyl-5-thia-10-azatetracyclo[7.5.0.02,6.012,14]tetradeca-1,3,6,8-tetraene-10-carboxylic acid

(12R,14S)-7-hydroxy-3-methyl-5-thia-10-azatetracyclo[7.5.0.02,6.012,14]tetradeca-1,3,6,8-tetraene-10-carboxylic acid (PubChem CID 126485489) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is (12R,14S)-7-hydroxy-3-methyl-5-thia-10-azatetracyclo[7.5.0.02,6.012,14]tetradeca-1,3,6,8-tetraene-10-carboxylic acid.

Molecular Properties

Compound Name(12R,14S)-7-hydroxy-3-methyl-5-thia-10-azatetracyclo[7.5.0.02,6.012,14]tetradeca-1,3,6,8-tetraene-10-carboxylic acid
PubChem CID126485489
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name(12R,14S)-7-hydroxy-3-methyl-5-thia-10-azatetracyclo[7.5.0.02,6.012,14]tetradeca-1,3,6,8-tetraene-10-carboxylic acid
SMILESCc1csc2c(O)cc3c(c12)[C@H]1C[C@H]1CN3C(=O)O
InChIInChI=1S/C14H13NO3S/c1-6-5-19-13-10(16)3-9-12(11(6)13)8-2-7(8)4-15(9)14(17)18/h3,5,7-8,16H,2,4H2,1H3,(H,17,18)/t7-,8-/m0/s1
InChIKeyOWMVYVIRYJTWRD-YUMQZZPRSA-N
XLogP3.52
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (12R,14S)-7-hydroxy-3-methyl-5-thia-10-azatetracyclo[7.5.0.02,6.012,14]tetradeca-1,3,6,8-tetraene-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R,14S)-7-hydroxy-3-methyl-5-thia-10-azatetracyclo[7.5.0.02,6.012,14]tetradeca-1,3,6,8-tetraene-10-carboxylic acid?
The IUPAC name of (12R,14S)-7-hydroxy-3-methyl-5-thia-10-azatetracyclo[7.5.0.02,6.012,14]tetradeca-1,3,6,8-tetraene-10-carboxylic acid (CID 126485489) is (12R,14S)-7-hydroxy-3-methyl-5-thia-10-azatetracyclo[7.5.0.02,6.012,14]tetradeca-1,3,6,8-tetraene-10-carboxylic acid.
What is the SMILES notation for (12R,14S)-7-hydroxy-3-methyl-5-thia-10-azatetracyclo[7.5.0.02,6.012,14]tetradeca-1,3,6,8-tetraene-10-carboxylic acid?
The canonical SMILES for (12R,14S)-7-hydroxy-3-methyl-5-thia-10-azatetracyclo[7.5.0.02,6.012,14]tetradeca-1,3,6,8-tetraene-10-carboxylic acid is Cc1csc2c(O)cc3c(c12)[C@H]1C[C@H]1CN3C(=O)O.
What is the InChIKey of (12R,14S)-7-hydroxy-3-methyl-5-thia-10-azatetracyclo[7.5.0.02,6.012,14]tetradeca-1,3,6,8-tetraene-10-carboxylic acid?
The InChIKey is OWMVYVIRYJTWRD-YUMQZZPRSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-6-5-19-13-10(16)3-9-12(11(6)13)8-2-7(8)4-15(9)14(17)18/h3,5,7-8,16H,2,4H2,1H3,(H,17,18)/t7-,8-/m0/s1.
What are the key properties of (12R,14S)-7-hydroxy-3-methyl-5-thia-10-azatetracyclo[7.5.0.02,6.012,14]tetradeca-1,3,6,8-tetraene-10-carboxylic acid?
(12R,14S)-7-hydroxy-3-methyl-5-thia-10-azatetracyclo[7.5.0.02,6.012,14]tetradeca-1,3,6,8-tetraene-10-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of 3.52, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,14S)-7-hydroxy-3-methyl-5-thia-10-azatetracyclo[7.5.0.02,6.012,14]tetradeca-1,3,6,8-tetraene-10-carboxylic acid is sourced from PubChem (CID 126485489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).