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

C30H21BrN2O2S2 — CID 4872294

IUPAC14-[[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
SMILESCc1ccc(-c2ccc(C=c3sc4n(c3=O)C(c3cccs3)C3=C(N=4)c4ccccc4CC3)o2)c(Br)c1
InChIInChI=1S/C30H21BrN2O2S2/c1-17-8-11-21(23(31)15-17)24-13-10-19(35-24)16-26-29(34)33-28(25-7-4-14-36-25)22-12-9-18-5-2-3-6-20(18)27(22)32-30(33)37-26/h2-8,10-11,13-16,28H,9,12H2,1H3
InChIKeyIXIVZWFMTCMKDQ-UHFFFAOYSA-N
MW585.55 g/mol
LogP6.71
Rot. Bonds3

About 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

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 (PubChem CID 4872294) has the molecular formula C30H21BrN2O2S2 and a molecular weight of 585.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-[[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
PubChem CID4872294
Molecular FormulaC30H21BrN2O2S2
Molecular Weight585.55 g/mol
Exact Mass584.02
IUPAC Name14-[[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
SMILESCc1ccc(-c2ccc(C=c3sc4n(c3=O)C(c3cccs3)C3=C(N=4)c4ccccc4CC3)o2)c(Br)c1
InChIInChI=1S/C30H21BrN2O2S2/c1-17-8-11-21(23(31)15-17)24-13-10-19(35-24)16-26-29(34)33-28(25-7-4-14-36-25)22-12-9-18-5-2-3-6-20(18)27(22)32-30(33)37-26/h2-8,10-11,13-16,28H,9,12H2,1H3
InChIKeyIXIVZWFMTCMKDQ-UHFFFAOYSA-N
XLogP6.71
TPSA47.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.55
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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)-14-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-11-(3-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 129443649
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
14-[(5-methylfuran-2-yl)methylidene]-11-(4-methylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 3767414
(11R,14Z)-14-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-11-(3,4-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597625
(11S,14Z)-11-(4-bromophenyl)-14-[[5-(5-chloro-2-methylphenyl)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 124538841
(14E)-14-[(3-bromo-4,5-dimethoxyphenyl)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 18531358
(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
(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)-14-(anthracen-9-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 98155780
14-[(4-methylsulfanylphenyl)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 23944686
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2ccc(C=c3sc4n(c3=O)C(c3cccs3)C3=C(N=4)c4ccccc4CC3)o2)c(Br)c1.
What is the InChIKey of 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?
The InChIKey is IXIVZWFMTCMKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21BrN2O2S2/c1-17-8-11-21(23(31)15-17)24-13-10-19(35-24)16-26-29(34)33-28(25-7-4-14-36-25)22-12-9-18-5-2-3-6-20(18)27(22)32-30(33)37-26/h2-8,10-11,13-16,28H,9,12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 585.55 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4872294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).