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

C30H21N3O4S2 — CID 3316802

IUPAC14-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCc1c(-c2ccc(C=c3sc4n(c3=O)C(c3cccs3)C3=C(N=4)c4ccccc4CC3)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C30H21N3O4S2/c1-17-20(8-4-9-23(17)33(35)36)24-14-12-19(37-24)16-26-29(34)32-28(25-10-5-15-38-25)22-13-11-18-6-2-3-7-21(18)27(22)31-30(32)39-26/h2-10,12,14-16,28H,11,13H2,1H3
InChIKeyDIVQYLRIROALKE-UHFFFAOYSA-N
MW551.65 g/mol
LogP5.86
Rot. Bonds4

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

14-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 3316802) has the molecular formula C30H21N3O4S2 and a molecular weight of 551.65 g/mol. Its IUPAC name is 14-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-11-thiophen-2-yl-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 Name14-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID3316802
Molecular FormulaC30H21N3O4S2
Molecular Weight551.65 g/mol
Exact Mass551.10
IUPAC Name14-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCc1c(-c2ccc(C=c3sc4n(c3=O)C(c3cccs3)C3=C(N=4)c4ccccc4CC3)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C30H21N3O4S2/c1-17-20(8-4-9-23(17)33(35)36)24-14-12-19(37-24)16-26-29(34)32-28(25-10-5-15-38-25)22-13-11-18-6-2-3-7-21(18)27(22)31-30(32)39-26/h2-10,12,14-16,28H,11,13H2,1H3
InChIKeyDIVQYLRIROALKE-UHFFFAOYSA-N
XLogP5.86
TPSA90.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

14-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 4872294
(14Z)-14-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6222683
(11R,14Z)-11-(2-methoxyphenyl)-14-[[5-(2-nitrophenyl)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 124581413
14-[(4-chloro-3-nitrophenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23916739
(11R,14E)-11-(2-methoxyphenyl)-14-[[5-(4-methyl-2-nitrophenyl)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 124538682
(11S,14E)-11-(2-chlorophenyl)-14-[[5-(2,5-dichloro-4-nitrophenyl)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 99666296
(11S)-11-(2-chlorophenyl)-14-[[5-(4-methyl-3-nitrophenyl)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 129442194
(11S,14E)-11-(4-fluorophenyl)-14-[[5-(2-methyl-4-nitrophenyl)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 124531160
(11R,14E)-14-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124581240
ethyl (2E,5R)-7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2132222
(11S,14Z)-11-(4-methoxyphenyl)-14-[[5-(2-methyl-5-nitrophenyl)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 124538989
(11R)-14-(pyridin-4-ylmethylidene)-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 1026683

Frequently Asked Questions

What is the IUPAC name of 14-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-11-thiophen-2-yl-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 14-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 3316802) is 14-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-11-thiophen-2-yl-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 14-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-11-thiophen-2-yl-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 14-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is Cc1c(-c2ccc(C=c3sc4n(c3=O)C(c3cccs3)C3=C(N=4)c4ccccc4CC3)o2)cccc1[N+](=O)[O-].
What is the InChIKey of 14-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-11-thiophen-2-yl-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 DIVQYLRIROALKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O4S2/c1-17-20(8-4-9-23(17)33(35)36)24-14-12-19(37-24)16-26-29(34)32-28(25-10-5-15-38-25)22-13-11-18-6-2-3-7-21(18)27(22)31-30(32)39-26/h2-10,12,14-16,28H,11,13H2,1H3.
What are the key properties of 14-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
14-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-11-thiophen-2-yl-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 551.65 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-11-thiophen-2-yl-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 3316802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).