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

C27H20N2O3S2 — CID 6518107

IUPACmethyl 4-[(14Z)-13-oxo-14-(thiophen-2-ylmethylidene)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3=C(N=c4s/c(=C\c5cccs5)c(=O)n42)c2ccccc2CC3)cc1
InChIInChI=1S/C27H20N2O3S2/c1-32-26(31)18-10-8-17(9-11-18)24-21-13-12-16-5-2-3-7-20(16)23(21)28-27-29(24)25(30)22(34-27)15-19-6-4-14-33-19/h2-11,14-15,24H,12-13H2,1H3/b22-15-
InChIKeyNUIRUODXBNPMSX-JCMHNJIXSA-N
MW484.60 g/mol
LogP4.17
Rot. Bonds3

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

methyl 4-[(14Z)-13-oxo-14-(thiophen-2-ylmethylidene)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-yl]benzoate (PubChem CID 6518107) has the molecular formula C27H20N2O3S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is methyl 4-[(14Z)-13-oxo-14-(thiophen-2-ylmethylidene)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(14Z)-13-oxo-14-(thiophen-2-ylmethylidene)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-yl]benzoate
PubChem CID6518107
Molecular FormulaC27H20N2O3S2
Molecular Weight484.60 g/mol
Exact Mass484.09
IUPAC Namemethyl 4-[(14Z)-13-oxo-14-(thiophen-2-ylmethylidene)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3=C(N=c4s/c(=C\c5cccs5)c(=O)n42)c2ccccc2CC3)cc1
InChIInChI=1S/C27H20N2O3S2/c1-32-26(31)18-10-8-17(9-11-18)24-21-13-12-16-5-2-3-7-20(16)23(21)28-27-29(24)25(30)22(34-27)15-19-6-4-14-33-19/h2-11,14-15,24H,12-13H2,1H3/b22-15-
InChIKeyNUIRUODXBNPMSX-JCMHNJIXSA-N
XLogP4.17
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(14Z)-13-oxo-14-(thiophen-2-ylmethylidene)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-yl]benzoate?
The IUPAC name of methyl 4-[(14Z)-13-oxo-14-(thiophen-2-ylmethylidene)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-yl]benzoate (CID 6518107) is methyl 4-[(14Z)-13-oxo-14-(thiophen-2-ylmethylidene)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-yl]benzoate.
What is the SMILES notation for methyl 4-[(14Z)-13-oxo-14-(thiophen-2-ylmethylidene)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-yl]benzoate?
The canonical SMILES for methyl 4-[(14Z)-13-oxo-14-(thiophen-2-ylmethylidene)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-yl]benzoate is COC(=O)c1ccc(C2C3=C(N=c4s/c(=C\c5cccs5)c(=O)n42)c2ccccc2CC3)cc1.
What is the InChIKey of methyl 4-[(14Z)-13-oxo-14-(thiophen-2-ylmethylidene)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-yl]benzoate?
The InChIKey is NUIRUODXBNPMSX-JCMHNJIXSA-N. The full InChI is InChI=1S/C27H20N2O3S2/c1-32-26(31)18-10-8-17(9-11-18)24-21-13-12-16-5-2-3-7-20(16)23(21)28-27-29(24)25(30)22(34-27)15-19-6-4-14-33-19/h2-11,14-15,24H,12-13H2,1H3/b22-15-.
What are the key properties of methyl 4-[(14Z)-13-oxo-14-(thiophen-2-ylmethylidene)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-yl]benzoate?
methyl 4-[(14Z)-13-oxo-14-(thiophen-2-ylmethylidene)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-yl]benzoate has a molecular weight of 484.60 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(14Z)-13-oxo-14-(thiophen-2-ylmethylidene)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-yl]benzoate is sourced from PubChem (CID 6518107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).