4-[4-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)phenyl]butanoic acid

C28H19NO4S — CID 164906768

IUPAC4-[4-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(-n2c(=O)c3ccc4sc5ccccc5c5ccc(c2=O)c3c45)cc1
InChIInChI=1S/C28H19NO4S/c30-24(31)7-3-4-16-8-10-17(11-9-16)29-27(32)20-13-12-19-18-5-1-2-6-22(18)34-23-15-14-21(28(29)33)25(20)26(19)23/h1-2,5-6,8-15H,3-4,7H2,(H,30,31)
InChIKeyKPEGNFUOWULLCH-UHFFFAOYSA-N
MW465.53 g/mol
LogP5.72
Rot. Bonds5

About 4-[4-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)phenyl]butanoic acid

4-[4-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)phenyl]butanoic acid (PubChem CID 164906768) has the molecular formula C28H19NO4S and a molecular weight of 465.53 g/mol. Its IUPAC name is 4-[4-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)phenyl]butanoic acid
PubChem CID164906768
Molecular FormulaC28H19NO4S
Molecular Weight465.53 g/mol
Exact Mass465.10
IUPAC Name4-[4-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(-n2c(=O)c3ccc4sc5ccccc5c5ccc(c2=O)c3c45)cc1
InChIInChI=1S/C28H19NO4S/c30-24(31)7-3-4-16-8-10-17(11-9-16)29-27(32)20-13-12-19-18-5-1-2-6-22(18)34-23-15-14-21(28(29)33)25(20)26(19)23/h1-2,5-6,8-15H,3-4,7H2,(H,30,31)
InChIKeyKPEGNFUOWULLCH-UHFFFAOYSA-N
XLogP5.72
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[4-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)phenyl]butanoic acid?
The IUPAC name of 4-[4-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)phenyl]butanoic acid (CID 164906768) is 4-[4-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)phenyl]butanoic acid.
What is the SMILES notation for 4-[4-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)phenyl]butanoic acid?
The canonical SMILES for 4-[4-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)phenyl]butanoic acid is O=C(O)CCCc1ccc(-n2c(=O)c3ccc4sc5ccccc5c5ccc(c2=O)c3c45)cc1.
What is the InChIKey of 4-[4-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)phenyl]butanoic acid?
The InChIKey is KPEGNFUOWULLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19NO4S/c30-24(31)7-3-4-16-8-10-17(11-9-16)29-27(32)20-13-12-19-18-5-1-2-6-22(18)34-23-15-14-21(28(29)33)25(20)26(19)23/h1-2,5-6,8-15H,3-4,7H2,(H,30,31).
What are the key properties of 4-[4-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)phenyl]butanoic acid?
4-[4-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)phenyl]butanoic acid has a molecular weight of 465.53 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)phenyl]butanoic acid is sourced from PubChem (CID 164906768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).