5-oxo-20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,6,9,11,13(21),14(19),15,17-nonaene-17-carboxylic acid

C20H11NO3S — CID 87174504

IUPAC5-oxo-20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,6,9,11,13(21),14(19),15,17-nonaene-17-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)sc1c3ccc(=O)cc3[nH]c3cccc2c31
InChIInChI=1S/C20H11NO3S/c22-11-5-7-14-16(9-11)21-15-3-1-2-13-12-6-4-10(20(23)24)8-17(12)25-19(14)18(13)15/h1-9,21H,(H,23,24)
InChIKeyZRVSKFPIEHTCDS-UHFFFAOYSA-N
MW345.38 g/mol
LogP4.75
Rot. Bonds1

About 5-oxo-20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,6,9,11,13(21),14(19),15,17-nonaene-17-carboxylic acid

5-oxo-20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,6,9,11,13(21),14(19),15,17-nonaene-17-carboxylic acid (PubChem CID 87174504) has the molecular formula C20H11NO3S and a molecular weight of 345.38 g/mol. Its IUPAC name is 5-oxo-20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,6,9,11,13(21),14(19),15,17-nonaene-17-carboxylic acid.

Molecular Properties

Compound Name5-oxo-20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,6,9,11,13(21),14(19),15,17-nonaene-17-carboxylic acid
PubChem CID87174504
Molecular FormulaC20H11NO3S
Molecular Weight345.38 g/mol
Exact Mass345.05
IUPAC Name5-oxo-20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,6,9,11,13(21),14(19),15,17-nonaene-17-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)sc1c3ccc(=O)cc3[nH]c3cccc2c31
InChIInChI=1S/C20H11NO3S/c22-11-5-7-14-16(9-11)21-15-3-1-2-13-12-6-4-10(20(23)24)8-17(12)25-19(14)18(13)15/h1-9,21H,(H,23,24)
InChIKeyZRVSKFPIEHTCDS-UHFFFAOYSA-N
XLogP4.75
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,6,9,11,13(21),14(19),15,17-nonaene-17-carboxylic acid?
The IUPAC name of 5-oxo-20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,6,9,11,13(21),14(19),15,17-nonaene-17-carboxylic acid (CID 87174504) is 5-oxo-20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,6,9,11,13(21),14(19),15,17-nonaene-17-carboxylic acid.
What is the SMILES notation for 5-oxo-20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,6,9,11,13(21),14(19),15,17-nonaene-17-carboxylic acid?
The canonical SMILES for 5-oxo-20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,6,9,11,13(21),14(19),15,17-nonaene-17-carboxylic acid is O=C(O)c1ccc2c(c1)sc1c3ccc(=O)cc3[nH]c3cccc2c31.
What is the InChIKey of 5-oxo-20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,6,9,11,13(21),14(19),15,17-nonaene-17-carboxylic acid?
The InChIKey is ZRVSKFPIEHTCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11NO3S/c22-11-5-7-14-16(9-11)21-15-3-1-2-13-12-6-4-10(20(23)24)8-17(12)25-19(14)18(13)15/h1-9,21H,(H,23,24).
What are the key properties of 5-oxo-20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,6,9,11,13(21),14(19),15,17-nonaene-17-carboxylic acid?
5-oxo-20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,6,9,11,13(21),14(19),15,17-nonaene-17-carboxylic acid has a molecular weight of 345.38 g/mol, XLogP of 4.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,6,9,11,13(21),14(19),15,17-nonaene-17-carboxylic acid is sourced from PubChem (CID 87174504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).