7-methyl-17-[4-(4-methylphenoxy)phenyl]-2-thia-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone

C31H18N2O6S — CID 59344047

IUPAC7-methyl-17-[4-(4-methylphenoxy)phenyl]-2-thia-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone
SMILESCc1ccc(Oc2ccc(-n3c(=O)c4cc5sc6cc7c(=O)n(C)c(=O)c7cc6c(=O)c5cc4c3=O)cc2)cc1
InChIInChI=1S/C31H18N2O6S/c1-15-3-7-17(8-4-15)39-18-9-5-16(6-10-18)33-30(37)20-12-24-26(14-22(20)31(33)38)40-25-13-21-19(11-23(25)27(24)34)28(35)32(2)29(21)36/h3-14H,1-2H3
InChIKeyCJQMVZSVCAUSGE-UHFFFAOYSA-N
MW546.56 g/mol
LogP4.27
Rot. Bonds3

About 7-methyl-17-[4-(4-methylphenoxy)phenyl]-2-thia-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone

7-methyl-17-[4-(4-methylphenoxy)phenyl]-2-thia-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone (PubChem CID 59344047) has the molecular formula C31H18N2O6S and a molecular weight of 546.56 g/mol. Its IUPAC name is 7-methyl-17-[4-(4-methylphenoxy)phenyl]-2-thia-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone.

Molecular Properties

Compound Name7-methyl-17-[4-(4-methylphenoxy)phenyl]-2-thia-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone
PubChem CID59344047
Molecular FormulaC31H18N2O6S
Molecular Weight546.56 g/mol
Exact Mass546.09
IUPAC Name7-methyl-17-[4-(4-methylphenoxy)phenyl]-2-thia-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone
SMILESCc1ccc(Oc2ccc(-n3c(=O)c4cc5sc6cc7c(=O)n(C)c(=O)c7cc6c(=O)c5cc4c3=O)cc2)cc1
InChIInChI=1S/C31H18N2O6S/c1-15-3-7-17(8-4-15)39-18-9-5-16(6-10-18)33-30(37)20-12-24-26(14-22(20)31(33)38)40-25-13-21-19(11-23(25)27(24)34)28(35)32(2)29(21)36/h3-14H,1-2H3
InChIKeyCJQMVZSVCAUSGE-UHFFFAOYSA-N
XLogP4.27
TPSA104.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.56
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-17-[4-(4-methylphenoxy)phenyl]-2-thia-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone?
The IUPAC name of 7-methyl-17-[4-(4-methylphenoxy)phenyl]-2-thia-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone (CID 59344047) is 7-methyl-17-[4-(4-methylphenoxy)phenyl]-2-thia-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone.
What is the SMILES notation for 7-methyl-17-[4-(4-methylphenoxy)phenyl]-2-thia-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone?
The canonical SMILES for 7-methyl-17-[4-(4-methylphenoxy)phenyl]-2-thia-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone is Cc1ccc(Oc2ccc(-n3c(=O)c4cc5sc6cc7c(=O)n(C)c(=O)c7cc6c(=O)c5cc4c3=O)cc2)cc1.
What is the InChIKey of 7-methyl-17-[4-(4-methylphenoxy)phenyl]-2-thia-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone?
The InChIKey is CJQMVZSVCAUSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N2O6S/c1-15-3-7-17(8-4-15)39-18-9-5-16(6-10-18)33-30(37)20-12-24-26(14-22(20)31(33)38)40-25-13-21-19(11-23(25)27(24)34)28(35)32(2)29(21)36/h3-14H,1-2H3.
What are the key properties of 7-methyl-17-[4-(4-methylphenoxy)phenyl]-2-thia-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone?
7-methyl-17-[4-(4-methylphenoxy)phenyl]-2-thia-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone has a molecular weight of 546.56 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-17-[4-(4-methylphenoxy)phenyl]-2-thia-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone is sourced from PubChem (CID 59344047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).