methyl 2-chloro-5-[5-[(E)-[(11S)-13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate

C33H23ClN2O4S — CID 124539269

IUPACmethyl 2-chloro-5-[5-[(E)-[(11S)-13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(/C=c3/sc4n(c3=O)[C@@H](c3ccccc3)C3=C(N=4)c4ccccc4CC3)o2)ccc1Cl
InChIInChI=1S/C33H23ClN2O4S/c1-39-32(38)25-17-21(12-15-26(25)34)27-16-13-22(40-27)18-28-31(37)36-30(20-8-3-2-4-9-20)24-14-11-19-7-5-6-10-23(19)29(24)35-33(36)41-28/h2-10,12-13,15-18,30H,11,14H2,1H3/b28-18+/t30-/m0/s1
InChIKeyUFQNXWLZJQMZCM-JLHDDXNDSA-N
MW579.08 g/mol
LogP6.02
Rot. Bonds4

About methyl 2-chloro-5-[5-[(E)-[(11S)-13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate

methyl 2-chloro-5-[5-[(E)-[(11S)-13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 124539269) has the molecular formula C33H23ClN2O4S and a molecular weight of 579.08 g/mol. Its IUPAC name is methyl 2-chloro-5-[5-[(E)-[(11S)-13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[5-[(E)-[(11S)-13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate
PubChem CID124539269
Molecular FormulaC33H23ClN2O4S
Molecular Weight579.08 g/mol
Exact Mass578.11
IUPAC Namemethyl 2-chloro-5-[5-[(E)-[(11S)-13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(/C=c3/sc4n(c3=O)[C@@H](c3ccccc3)C3=C(N=4)c4ccccc4CC3)o2)ccc1Cl
InChIInChI=1S/C33H23ClN2O4S/c1-39-32(38)25-17-21(12-15-26(25)34)27-16-13-22(40-27)18-28-31(37)36-30(20-8-3-2-4-9-20)24-14-11-19-7-5-6-10-23(19)29(24)35-33(36)41-28/h2-10,12-13,15-18,30H,11,14H2,1H3/b28-18+/t30-/m0/s1
InChIKeyUFQNXWLZJQMZCM-JLHDDXNDSA-N
XLogP6.02
TPSA73.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.08
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-chloro-5-[5-[(E)-[(11S)-13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate with MolForge

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Related Compounds

2-chloro-4-[5-[(Z)-[11-(4-fluorophenyl)-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]furan-2-yl]benzoic acid
CID 6522193
3-[5-[(E)-[(11R)-13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid
CID 124539259
3-[5-[(E)-[(11R)-11-(4-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]furan-2-yl]benzoic acid
CID 124538965
3-[5-[(E)-[(11R)-11-(3-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]furan-2-yl]benzoic acid
CID 124531218
(14Z)-11-phenyl-14-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6514174
(11S,14E)-14-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124538664
2-[5-[(Z)-[11-(4-bromophenyl)-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]furan-2-yl]benzoic acid
CID 6522876
11-(4-chlorophenyl)-14-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 3489535
(11S,14E)-14-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124531137
(14Z)-14-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-11-(4-methylsulfanylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6024126
ethyl (2Z,5R)-2-[[5-(4-chloro-3-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126002472
(11R,14E)-14-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124531381

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[5-[(E)-[(11S)-13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 2-chloro-5-[5-[(E)-[(11S)-13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate (CID 124539269) is methyl 2-chloro-5-[5-[(E)-[(11S)-13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[5-[(E)-[(11S)-13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[5-[(E)-[(11S)-13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate is COC(=O)c1cc(-c2ccc(/C=c3/sc4n(c3=O)[C@@H](c3ccccc3)C3=C(N=4)c4ccccc4CC3)o2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[5-[(E)-[(11S)-13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate?
The InChIKey is UFQNXWLZJQMZCM-JLHDDXNDSA-N. The full InChI is InChI=1S/C33H23ClN2O4S/c1-39-32(38)25-17-21(12-15-26(25)34)27-16-13-22(40-27)18-28-31(37)36-30(20-8-3-2-4-9-20)24-14-11-19-7-5-6-10-23(19)29(24)35-33(36)41-28/h2-10,12-13,15-18,30H,11,14H2,1H3/b28-18+/t30-/m0/s1.
What are the key properties of methyl 2-chloro-5-[5-[(E)-[(11S)-13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate?
methyl 2-chloro-5-[5-[(E)-[(11S)-13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 579.08 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[5-[(E)-[(11S)-13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 124539269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).