(11S)-11-(3,4-dimethoxyphenyl)-14-[(5-phenylsulfanylfuran-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

C33H26N2O4S2 — CID 129444460

IUPAC(11S)-11-(3,4-dimethoxyphenyl)-14-[(5-phenylsulfanylfuran-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
SMILESCOc1ccc([C@H]2C3=C(N=c4sc(=Cc5ccc(Sc6ccccc6)o5)c(=O)n42)c2ccccc2CC3)cc1OC
InChIInChI=1S/C33H26N2O4S2/c1-37-26-16-13-21(18-27(26)38-2)31-25-15-12-20-8-6-7-11-24(20)30(25)34-33-35(31)32(36)28(41-33)19-22-14-17-29(39-22)40-23-9-4-3-5-10-23/h3-11,13-14,16-19,31H,12,15H2,1-2H3/t31-/m0/s1
InChIKeyUFHIEXYMERMRSP-HKBQPEDESA-N
MW578.72 g/mol
LogP6.08
Rot. Bonds6

About (11S)-11-(3,4-dimethoxyphenyl)-14-[(5-phenylsulfanylfuran-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

(11S)-11-(3,4-dimethoxyphenyl)-14-[(5-phenylsulfanylfuran-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 (PubChem CID 129444460) has the molecular formula C33H26N2O4S2 and a molecular weight of 578.72 g/mol. Its IUPAC name is (11S)-11-(3,4-dimethoxyphenyl)-14-[(5-phenylsulfanylfuran-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.

Molecular Properties

Compound Name(11S)-11-(3,4-dimethoxyphenyl)-14-[(5-phenylsulfanylfuran-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
PubChem CID129444460
Molecular FormulaC33H26N2O4S2
Molecular Weight578.72 g/mol
Exact Mass578.13
IUPAC Name(11S)-11-(3,4-dimethoxyphenyl)-14-[(5-phenylsulfanylfuran-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
SMILESCOc1ccc([C@H]2C3=C(N=c4sc(=Cc5ccc(Sc6ccccc6)o5)c(=O)n42)c2ccccc2CC3)cc1OC
InChIInChI=1S/C33H26N2O4S2/c1-37-26-16-13-21(18-27(26)38-2)31-25-15-12-20-8-6-7-11-24(20)30(25)34-33-35(31)32(36)28(41-33)19-22-14-17-29(39-22)40-23-9-4-3-5-10-23/h3-11,13-14,16-19,31H,12,15H2,1-2H3/t31-/m0/s1
InChIKeyUFHIEXYMERMRSP-HKBQPEDESA-N
XLogP6.08
TPSA65.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (11S)-11-(3,4-dimethoxyphenyl)-14-[(5-phenylsulfanylfuran-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 with MolForge

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Related Compounds

(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
11-(3,4-dimethoxyphenyl)-14-[(2-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23944677
(11R,14Z)-11-(3,4-dimethoxyphenyl)-14-[(4-fluorophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124631269
11-(3,4-dimethoxyphenyl)-14-[(4-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 3669279
4-[[(11S)-11-(3,4-dimethoxyphenyl)-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]benzoic acid
CID 129441597
(11R,14E)-14-[(5-bromo-2-methoxyphenyl)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 124539234
(11R,14E)-14-[[5-(4-chloro-2-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 124597631
(14Z)-11-(3,4-dimethoxyphenyl)-14-[(4-hydroxy-3,5-diiodophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6529583
11-(3,4-dimethoxyphenyl)-14-[(3-nitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23916727
(11R,14Z)-14-[(4,5-dimethoxy-2-nitrophenyl)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 124539195
[4-[(Z)-[(11S)-11-(3,4-dimethoxyphenyl)-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]-2-methoxyphenyl] acetate
CID 124539221
(14Z)-14-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-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 6530061

Frequently Asked Questions

What is the IUPAC name of (11S)-11-(3,4-dimethoxyphenyl)-14-[(5-phenylsulfanylfuran-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?
The IUPAC name of (11S)-11-(3,4-dimethoxyphenyl)-14-[(5-phenylsulfanylfuran-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 129444460) is (11S)-11-(3,4-dimethoxyphenyl)-14-[(5-phenylsulfanylfuran-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.
What is the SMILES notation for (11S)-11-(3,4-dimethoxyphenyl)-14-[(5-phenylsulfanylfuran-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?
The canonical SMILES for (11S)-11-(3,4-dimethoxyphenyl)-14-[(5-phenylsulfanylfuran-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 is COc1ccc([C@H]2C3=C(N=c4sc(=Cc5ccc(Sc6ccccc6)o5)c(=O)n42)c2ccccc2CC3)cc1OC.
What is the InChIKey of (11S)-11-(3,4-dimethoxyphenyl)-14-[(5-phenylsulfanylfuran-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?
The InChIKey is UFHIEXYMERMRSP-HKBQPEDESA-N. The full InChI is InChI=1S/C33H26N2O4S2/c1-37-26-16-13-21(18-27(26)38-2)31-25-15-12-20-8-6-7-11-24(20)30(25)34-33-35(31)32(36)28(41-33)19-22-14-17-29(39-22)40-23-9-4-3-5-10-23/h3-11,13-14,16-19,31H,12,15H2,1-2H3/t31-/m0/s1.
What are the key properties of (11S)-11-(3,4-dimethoxyphenyl)-14-[(5-phenylsulfanylfuran-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?
(11S)-11-(3,4-dimethoxyphenyl)-14-[(5-phenylsulfanylfuran-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 has a molecular weight of 578.72 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-(3,4-dimethoxyphenyl)-14-[(5-phenylsulfanylfuran-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 is sourced from PubChem (CID 129444460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).