9-ethyl-9-methyl-11-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-14-carboxylic acid

C18H18N2O3S — CID 2885748

IUPAC9-ethyl-9-methyl-11-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-14-carboxylic acid
SMILESCCC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CC(C(=O)O)S3
InChIInChI=1S/C18H18N2O3S/c1-3-18(2)8-10-6-4-5-7-11(10)14-13(18)15(21)20-9-12(16(22)23)24-17(20)19-14/h4-7,12H,3,8-9H2,1-2H3,(H,22,23)
InChIKeyVDAPNVZXLUHNHH-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.69
Rot. Bonds2

About 9-ethyl-9-methyl-11-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-14-carboxylic acid

9-ethyl-9-methyl-11-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-14-carboxylic acid (PubChem CID 2885748) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 9-ethyl-9-methyl-11-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-14-carboxylic acid.

Molecular Properties

Compound Name9-ethyl-9-methyl-11-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-14-carboxylic acid
PubChem CID2885748
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name9-ethyl-9-methyl-11-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-14-carboxylic acid
SMILESCCC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CC(C(=O)O)S3
InChIInChI=1S/C18H18N2O3S/c1-3-18(2)8-10-6-4-5-7-11(10)14-13(18)15(21)20-9-12(16(22)23)24-17(20)19-14/h4-7,12H,3,8-9H2,1-2H3,(H,22,23)
InChIKeyVDAPNVZXLUHNHH-UHFFFAOYSA-N
XLogP2.69
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-ethyl-9-methyl-11-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-14-carboxylic acid with MolForge

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Related Compounds

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CID 767493
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Ccg-2979
CID 1602323
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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-9-methyl-11-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-14-carboxylic acid?
The IUPAC name of 9-ethyl-9-methyl-11-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-14-carboxylic acid (CID 2885748) is 9-ethyl-9-methyl-11-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-14-carboxylic acid.
What is the SMILES notation for 9-ethyl-9-methyl-11-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-14-carboxylic acid?
The canonical SMILES for 9-ethyl-9-methyl-11-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-14-carboxylic acid is CCC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CC(C(=O)O)S3.
What is the InChIKey of 9-ethyl-9-methyl-11-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-14-carboxylic acid?
The InChIKey is VDAPNVZXLUHNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-3-18(2)8-10-6-4-5-7-11(10)14-13(18)15(21)20-9-12(16(22)23)24-17(20)19-14/h4-7,12H,3,8-9H2,1-2H3,(H,22,23).
What are the key properties of 9-ethyl-9-methyl-11-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-14-carboxylic acid?
9-ethyl-9-methyl-11-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-14-carboxylic acid has a molecular weight of 342.42 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-9-methyl-11-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-14-carboxylic acid is sourced from PubChem (CID 2885748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).