11-(4-chlorophenyl)-14-[(E)-3-phenylprop-2-enylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C29H21ClN2OS — CID 23916743

About 11-(4-chlorophenyl)-14-[(E)-3-phenylprop-2-enylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

11-(4-chlorophenyl)-14-[(E)-3-phenylprop-2-enylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 23916743) has the molecular formula C29H21ClN2OS and a molecular weight of 481.02 g/mol. Its IUPAC name is 11-(4-chlorophenyl)-14-[(E)-3-phenylprop-2-enylidene]-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: 11-(4-chlorophenyl)-14-[(E)-3-phenylprop-2-enylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 23916743
• Molecular Formula: C29H21ClN2OS
• Molecular Weight: 481.02 g/mol
• Exact Mass: 480.11
• IUPAC Name: 11-(4-chlorophenyl)-14-[(E)-3-phenylprop-2-enylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: O=c1c(=C/C=C/c2ccccc2)sc2n1C(c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1
• InChI: InChI=1S/C29H21ClN2OS/c30-22-16-13-21(14-17-22)27-24-18-15-20-10-4-5-11-23(20)26(24)31-29-32(27)28(33)25(34-29)12-6-9-19-7-2-1-3-8-19/h1-14,16-17,27H,15,18H2/b9-6+,25-12?
• InChIKey: CLEUKZSKQDGLKH-ANRIDGMJSA-N
• XLogP: 5.64
• TPSA: 34.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.02
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 11-(4-chlorophenyl)-14-[(E)-3-phenylprop-2-enylidene]-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-(4-chlorophenyl)-14-[(E)-3-phenylprop-2-enylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 23916743) is 11-(4-chlorophenyl)-14-[(E)-3-phenylprop-2-enylidene]-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-(4-chlorophenyl)-14-[(E)-3-phenylprop-2-enylidene]-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-(4-chlorophenyl)-14-[(E)-3-phenylprop-2-enylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is O=c1c(=C/C=C/c2ccccc2)sc2n1C(c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1.

What is the InChIKey of 11-(4-chlorophenyl)-14-[(E)-3-phenylprop-2-enylidene]-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 CLEUKZSKQDGLKH-ANRIDGMJSA-N. The full InChI is InChI=1S/C29H21ClN2OS/c30-22-16-13-21(14-17-22)27-24-18-15-20-10-4-5-11-23(20)26(24)31-29-32(27)28(33)25(34-29)12-6-9-19-7-2-1-3-8-19/h1-14,16-17,27H,15,18H2/b9-6+,25-12?.

What are the key properties of 11-(4-chlorophenyl)-14-[(E)-3-phenylprop-2-enylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

11-(4-chlorophenyl)-14-[(E)-3-phenylprop-2-enylidene]-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 481.02 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-chlorophenyl)-14-[(E)-3-phenylprop-2-enylidene]-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 23916743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).