(11S)-14-[(2,4-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

C27H22N2O3S2 — CID 129443974

About (11S)-14-[(2,4-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

(11S)-14-[(2,4-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 (PubChem CID 129443974) has the molecular formula C27H22N2O3S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is (11S)-14-[(2,4-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.

Molecular Properties

• Compound Name: (11S)-14-[(2,4-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
• PubChem CID: 129443974
• Molecular Formula: C27H22N2O3S2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.11
• IUPAC Name: (11S)-14-[(2,4-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
• SMILES: COc1ccc(C=c2sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)c(OC)c1
• InChI: InChI=1S/C27H22N2O3S2/c1-31-18-11-9-17(21(15-18)32-2)14-23-26(30)29-25(22-8-5-13-33-22)20-12-10-16-6-3-4-7-19(16)24(20)28-27(29)34-23/h3-9,11,13-15,25H,10,12H2,1-2H3/t25-/m0/s1
• InChIKey: QPNSTJPGMNGASZ-VWLOTQADSA-N
• XLogP: 4.40
• TPSA: 52.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (11S)-14-[(2,4-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?

The IUPAC name of (11S)-14-[(2,4-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 129443974) is (11S)-14-[(2,4-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.

What is the SMILES notation for (11S)-14-[(2,4-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?

The canonical SMILES for (11S)-14-[(2,4-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 is COc1ccc(C=c2sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)c(OC)c1.

What is the InChIKey of (11S)-14-[(2,4-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?

The InChIKey is QPNSTJPGMNGASZ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H22N2O3S2/c1-31-18-11-9-17(21(15-18)32-2)14-23-26(30)29-25(22-8-5-13-33-22)20-12-10-16-6-3-4-7-19(16)24(20)28-27(29)34-23/h3-9,11,13-15,25H,10,12H2,1-2H3/t25-/m0/s1.

What are the key properties of (11S)-14-[(2,4-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?

(11S)-14-[(2,4-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 has a molecular weight of 486.62 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-14-[(2,4-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 is sourced from PubChem (CID 129443974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).