4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione

C29H30N2O5S — CID 3587247

IUPAC4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione
SMILESCOc1ccc(C2NC(=S)NC34Oc5c(ccc(O)c5O)C(c5ccc(OC)cc5)C3CCCC24)cc1
InChIInChI=1S/C29H30N2O5S/c1-34-18-10-6-16(7-11-18)24-20-14-15-23(32)26(33)27(20)36-29-21(24)4-3-5-22(29)25(30-28(37)31-29)17-8-12-19(35-2)13-9-17/h6-15,21-22,24-25,32-33H,3-5H2,1-2H3,(H2,30,31,37)
InChIKeyISPSPYAXVKKUQA-UHFFFAOYSA-N
MW518.64 g/mol
LogP4.97
Rot. Bonds4

About 4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione

4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione (PubChem CID 3587247) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is 4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione.

Molecular Properties

Compound Name4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione
PubChem CID3587247
Molecular FormulaC29H30N2O5S
Molecular Weight518.64 g/mol
Exact Mass518.19
IUPAC Name4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione
SMILESCOc1ccc(C2NC(=S)NC34Oc5c(ccc(O)c5O)C(c5ccc(OC)cc5)C3CCCC24)cc1
InChIInChI=1S/C29H30N2O5S/c1-34-18-10-6-16(7-11-18)24-20-14-15-23(32)26(33)27(20)36-29-21(24)4-3-5-22(29)25(30-28(37)31-29)17-8-12-19(35-2)13-9-17/h6-15,21-22,24-25,32-33H,3-5H2,1-2H3,(H2,30,31,37)
InChIKeyISPSPYAXVKKUQA-UHFFFAOYSA-N
XLogP4.97
TPSA92.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione?
The IUPAC name of 4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione (CID 3587247) is 4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione.
What is the SMILES notation for 4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione?
The canonical SMILES for 4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione is COc1ccc(C2NC(=S)NC34Oc5c(ccc(O)c5O)C(c5ccc(OC)cc5)C3CCCC24)cc1.
What is the InChIKey of 4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione?
The InChIKey is ISPSPYAXVKKUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-34-18-10-6-16(7-11-18)24-20-14-15-23(32)26(33)27(20)36-29-21(24)4-3-5-22(29)25(30-28(37)31-29)17-8-12-19(35-2)13-9-17/h6-15,21-22,24-25,32-33H,3-5H2,1-2H3,(H2,30,31,37).
What are the key properties of 4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione?
4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione has a molecular weight of 518.64 g/mol, XLogP of 4.97, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione is sourced from PubChem (CID 3587247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).