(E)-3-[4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl]prop-2-enoic acid

C31H24N2O4S — CID 46222881

IUPAC(E)-3-[4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl]prop-2-enoic acid
SMILESCOc1ccccc1C1C2=C(N=c3s/c(=C\c4ccc(/C=C/C(=O)O)cc4)c(=O)n31)c1ccccc1CC2
InChIInChI=1S/C31H24N2O4S/c1-37-25-9-5-4-8-23(25)29-24-16-15-21-6-2-3-7-22(21)28(24)32-31-33(29)30(36)26(38-31)18-20-12-10-19(11-13-20)14-17-27(34)35/h2-14,17-18,29H,15-16H2,1H3,(H,34,35)/b17-14+,26-18-
InChIKeyAAOOPKUWOUCKMS-SVPMCJQISA-N
MW520.61 g/mol
LogP4.43
Rot. Bonds5

About (E)-3-[4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl]prop-2-enoic acid (PubChem CID 46222881) has the molecular formula C31H24N2O4S and a molecular weight of 520.61 g/mol. Its IUPAC name is (E)-3-[4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl]prop-2-enoic acid
PubChem CID46222881
Molecular FormulaC31H24N2O4S
Molecular Weight520.61 g/mol
Exact Mass520.15
IUPAC Name(E)-3-[4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl]prop-2-enoic acid
SMILESCOc1ccccc1C1C2=C(N=c3s/c(=C\c4ccc(/C=C/C(=O)O)cc4)c(=O)n31)c1ccccc1CC2
InChIInChI=1S/C31H24N2O4S/c1-37-25-9-5-4-8-23(25)29-24-16-15-21-6-2-3-7-22(21)28(24)32-31-33(29)30(36)26(38-31)18-20-12-10-19(11-13-20)14-17-27(34)35/h2-14,17-18,29H,15-16H2,1H3,(H,34,35)/b17-14+,26-18-
InChIKeyAAOOPKUWOUCKMS-SVPMCJQISA-N
XLogP4.43
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl]prop-2-enoic acid (CID 46222881) is (E)-3-[4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl]prop-2-enoic acid is COc1ccccc1C1C2=C(N=c3s/c(=C\c4ccc(/C=C/C(=O)O)cc4)c(=O)n31)c1ccccc1CC2.
What is the InChIKey of (E)-3-[4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl]prop-2-enoic acid?
The InChIKey is AAOOPKUWOUCKMS-SVPMCJQISA-N. The full InChI is InChI=1S/C31H24N2O4S/c1-37-25-9-5-4-8-23(25)29-24-16-15-21-6-2-3-7-22(21)28(24)32-31-33(29)30(36)26(38-31)18-20-12-10-19(11-13-20)14-17-27(34)35/h2-14,17-18,29H,15-16H2,1H3,(H,34,35)/b17-14+,26-18-.
What are the key properties of (E)-3-[4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl]prop-2-enoic acid has a molecular weight of 520.61 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(Z)-[11-(2-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 46222881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).