4-[(Z)-(13-oxo-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]benzoic acid

C26H18N2O3S2 — CID 6511475

IUPAC4-[(Z)-(13-oxo-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=c2\sc3n(c2=O)C(c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1
InChIInChI=1S/C26H18N2O3S2/c29-24-21(14-15-7-9-17(10-8-15)25(30)31)33-26-27-22-18-5-2-1-4-16(18)11-12-19(22)23(28(24)26)20-6-3-13-32-20/h1-10,13-14,23H,11-12H2,(H,30,31)/b21-14-
InChIKeyUOIFVLTYDZCPRQ-STZFKDTASA-N
MW470.58 g/mol
LogP4.08
Rot. Bonds3

About 4-[(Z)-(13-oxo-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]benzoic acid

4-[(Z)-(13-oxo-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]benzoic acid (PubChem CID 6511475) has the molecular formula C26H18N2O3S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 4-[(Z)-(13-oxo-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-(13-oxo-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]benzoic acid
PubChem CID6511475
Molecular FormulaC26H18N2O3S2
Molecular Weight470.58 g/mol
Exact Mass470.08
IUPAC Name4-[(Z)-(13-oxo-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=c2\sc3n(c2=O)C(c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1
InChIInChI=1S/C26H18N2O3S2/c29-24-21(14-15-7-9-17(10-8-15)25(30)31)33-26-27-22-18-5-2-1-4-16(18)11-12-19(22)23(28(24)26)20-6-3-13-32-20/h1-10,13-14,23H,11-12H2,(H,30,31)/b21-14-
InChIKeyUOIFVLTYDZCPRQ-STZFKDTASA-N
XLogP4.08
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(Z)-(13-oxo-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(13-oxo-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]benzoic acid?
The IUPAC name of 4-[(Z)-(13-oxo-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]benzoic acid (CID 6511475) is 4-[(Z)-(13-oxo-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-(13-oxo-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-(13-oxo-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]benzoic acid is O=C(O)c1ccc(/C=c2\sc3n(c2=O)C(c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1.
What is the InChIKey of 4-[(Z)-(13-oxo-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]benzoic acid?
The InChIKey is UOIFVLTYDZCPRQ-STZFKDTASA-N. The full InChI is InChI=1S/C26H18N2O3S2/c29-24-21(14-15-7-9-17(10-8-15)25(30)31)33-26-27-22-18-5-2-1-4-16(18)11-12-19(22)23(28(24)26)20-6-3-13-32-20/h1-10,13-14,23H,11-12H2,(H,30,31)/b21-14-.
What are the key properties of 4-[(Z)-(13-oxo-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]benzoic acid?
4-[(Z)-(13-oxo-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]benzoic acid has a molecular weight of 470.58 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(13-oxo-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]benzoic acid is sourced from PubChem (CID 6511475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).