14-[5-(1-hydroxyprop-2-enoxy)pentyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione

C26H23NO4S — CID 130279709

IUPAC14-[5-(1-hydroxyprop-2-enoxy)pentyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
SMILESC=CC(O)OCCCCCn1c(=O)c2ccc3sc4ccccc4c4ccc(c1=O)c2c34
InChIInChI=1S/C26H23NO4S/c1-2-22(28)31-15-7-3-6-14-27-25(29)18-11-10-17-16-8-4-5-9-20(16)32-21-13-12-19(26(27)30)23(18)24(17)21/h2,4-5,8-13,22,28H,1,3,6-7,14-15H2
InChIKeyCHFLPMIMVPKZDZ-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.01
Rot. Bonds8

About 14-[5-(1-hydroxyprop-2-enoxy)pentyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione

14-[5-(1-hydroxyprop-2-enoxy)pentyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione (PubChem CID 130279709) has the molecular formula C26H23NO4S and a molecular weight of 445.54 g/mol. Its IUPAC name is 14-[5-(1-hydroxyprop-2-enoxy)pentyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione.

Molecular Properties

Compound Name14-[5-(1-hydroxyprop-2-enoxy)pentyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
PubChem CID130279709
Molecular FormulaC26H23NO4S
Molecular Weight445.54 g/mol
Exact Mass445.13
IUPAC Name14-[5-(1-hydroxyprop-2-enoxy)pentyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
SMILESC=CC(O)OCCCCCn1c(=O)c2ccc3sc4ccccc4c4ccc(c1=O)c2c34
InChIInChI=1S/C26H23NO4S/c1-2-22(28)31-15-7-3-6-14-27-25(29)18-11-10-17-16-8-4-5-9-20(16)32-21-13-12-19(26(27)30)23(18)24(17)21/h2,4-5,8-13,22,28H,1,3,6-7,14-15H2
InChIKeyCHFLPMIMVPKZDZ-UHFFFAOYSA-N
XLogP5.01
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 14-[5-(1-hydroxyprop-2-enoxy)pentyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione?
The IUPAC name of 14-[5-(1-hydroxyprop-2-enoxy)pentyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione (CID 130279709) is 14-[5-(1-hydroxyprop-2-enoxy)pentyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione.
What is the SMILES notation for 14-[5-(1-hydroxyprop-2-enoxy)pentyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione?
The canonical SMILES for 14-[5-(1-hydroxyprop-2-enoxy)pentyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione is C=CC(O)OCCCCCn1c(=O)c2ccc3sc4ccccc4c4ccc(c1=O)c2c34.
What is the InChIKey of 14-[5-(1-hydroxyprop-2-enoxy)pentyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione?
The InChIKey is CHFLPMIMVPKZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4S/c1-2-22(28)31-15-7-3-6-14-27-25(29)18-11-10-17-16-8-4-5-9-20(16)32-21-13-12-19(26(27)30)23(18)24(17)21/h2,4-5,8-13,22,28H,1,3,6-7,14-15H2.
What are the key properties of 14-[5-(1-hydroxyprop-2-enoxy)pentyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione?
14-[5-(1-hydroxyprop-2-enoxy)pentyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione has a molecular weight of 445.54 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[5-(1-hydroxyprop-2-enoxy)pentyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione is sourced from PubChem (CID 130279709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).