2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione

C39H25N3O2S2 — CID 138552157

IUPAC2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESCC(C)c1ccc(N2c3cncnc3-c3cccc4c(-c5cc6sc(C=C7C(=O)c8ccccc8C7=O)cc6s5)ccc2c34)cc1
InChIInChI=1S/C39H25N3O2S2/c1-21(2)22-10-12-23(13-11-22)42-31-15-14-25(26-8-5-9-29(36(26)31)37-32(42)19-40-20-41-37)33-18-35-34(46-33)17-24(45-35)16-30-38(43)27-6-3-4-7-28(27)39(30)44/h3-21H,1-2H3
InChIKeyCLXDIJHCGUDSNO-UHFFFAOYSA-N
MW631.78 g/mol
LogP10.61
Rot. Bonds4

About 2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione

2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 138552157) has the molecular formula C39H25N3O2S2 and a molecular weight of 631.78 g/mol. Its IUPAC name is 2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione
PubChem CID138552157
Molecular FormulaC39H25N3O2S2
Molecular Weight631.78 g/mol
Exact Mass631.14
IUPAC Name2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESCC(C)c1ccc(N2c3cncnc3-c3cccc4c(-c5cc6sc(C=C7C(=O)c8ccccc8C7=O)cc6s5)ccc2c34)cc1
InChIInChI=1S/C39H25N3O2S2/c1-21(2)22-10-12-23(13-11-22)42-31-15-14-25(26-8-5-9-29(36(26)31)37-32(42)19-40-20-41-37)33-18-35-34(46-33)17-24(45-35)16-30-38(43)27-6-3-4-7-28(27)39(30)44/h3-21H,1-2H3
InChIKeyCLXDIJHCGUDSNO-UHFFFAOYSA-N
XLogP10.61
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.78
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione (CID 138552157) is 2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione is CC(C)c1ccc(N2c3cncnc3-c3cccc4c(-c5cc6sc(C=C7C(=O)c8ccccc8C7=O)cc6s5)ccc2c34)cc1.
What is the InChIKey of 2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione?
The InChIKey is CLXDIJHCGUDSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3O2S2/c1-21(2)22-10-12-23(13-11-22)42-31-15-14-25(26-8-5-9-29(36(26)31)37-32(42)19-40-20-41-37)33-18-35-34(46-33)17-24(45-35)16-30-38(43)27-6-3-4-7-28(27)39(30)44/h3-21H,1-2H3.
What are the key properties of 2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione?
2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 631.78 g/mol, XLogP of 10.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 138552157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).