11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C33H25ClN4O3S — CID 4256790

IUPAC11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCc1cc(C=c2sc3n(c2=O)C(c2ccccc2Cl)C2=C(N=3)c3ccccc3CC2)c(C)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H25ClN4O3S/c1-19-17-22(20(2)36(19)23-12-14-24(15-13-23)38(40)41)18-29-32(39)37-31(26-9-5-6-10-28(26)34)27-16-11-21-7-3-4-8-25(21)30(27)35-33(37)42-29/h3-10,12-15,17-18,31H,11,16H2,1-2H3
InChIKeyXNUFZVZRNDDRJU-UHFFFAOYSA-N
MW593.11 g/mol
LogP6.29
Rot. Bonds4

About 11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 4256790) has the molecular formula C33H25ClN4O3S and a molecular weight of 593.11 g/mol. Its IUPAC name is 11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

Compound Name11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID4256790
Molecular FormulaC33H25ClN4O3S
Molecular Weight593.11 g/mol
Exact Mass592.13
IUPAC Name11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCc1cc(C=c2sc3n(c2=O)C(c2ccccc2Cl)C2=C(N=3)c3ccccc3CC2)c(C)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H25ClN4O3S/c1-19-17-22(20(2)36(19)23-12-14-24(15-13-23)38(40)41)18-29-32(39)37-31(26-9-5-6-10-28(26)34)27-16-11-21-7-3-4-8-25(21)30(27)35-33(37)42-29/h3-10,12-15,17-18,31H,11,16H2,1-2H3
InChIKeyXNUFZVZRNDDRJU-UHFFFAOYSA-N
XLogP6.29
TPSA82.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.11
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(14Z)-11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-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 6177866
(11R,14E)-11-(4-chlorophenyl)-14-[(2,5-dimethyl-1-phenylpyrrol-3-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 124531151
(11R,14Z)-14-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-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 124531121
(11R,14E)-14-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-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 124538762
(14E)-11-(4-bromophenyl)-14-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-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 11839115
(11R)-11-(4-bromophenyl)-14-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-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 129442614
14-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 4318349
ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256733
(11R,14E)-11-(2-chlorophenyl)-14-[(4-hydroxy-3,5-dinitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 2720647
(11R,14E)-14-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-11-(2-chlorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 98155703
(11S,14E)-14-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124539059
(11S,14E)-14-[(2,3-dichlorophenyl)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 124531400

Frequently Asked Questions

What is the IUPAC name of 11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The IUPAC name of 11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-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 4256790) is 11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.
What is the SMILES notation for 11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The canonical SMILES for 11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is Cc1cc(C=c2sc3n(c2=O)C(c2ccccc2Cl)C2=C(N=3)c3ccccc3CC2)c(C)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The InChIKey is XNUFZVZRNDDRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClN4O3S/c1-19-17-22(20(2)36(19)23-12-14-24(15-13-23)38(40)41)18-29-32(39)37-31(26-9-5-6-10-28(26)34)27-16-11-21-7-3-4-8-25(21)30(27)35-33(37)42-29/h3-10,12-15,17-18,31H,11,16H2,1-2H3.
What are the key properties of 11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 593.11 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 4256790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).