benzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate

C38H25N7O4S5 — CID 167051558

IUPACbenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate
SMILESCCCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1sc3cc(-c4sc(N=C(C#N)C#N)cc4OCCC)sc3c1n2C(=O)OCc1ccccc1
InChIInChI=1S/C38H25N7O4S5/c1-3-10-47-25-13-30(43-22(16-39)17-40)53-34(25)27-12-24-33(50-27)37-32(45(24)38(46)49-20-21-8-6-5-7-9-21)36-29(52-37)15-28(51-36)35-26(48-11-4-2)14-31(54-35)44-23(18-41)19-42/h5-9,12-15H,3-4,10-11,20H2,1-2H3
InChIKeyCFYBOUWGWKKXLW-UHFFFAOYSA-N
MW804.00 g/mol
LogP11.59
Rot. Bonds12

About benzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate

benzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate (PubChem CID 167051558) has the molecular formula C38H25N7O4S5 and a molecular weight of 804.00 g/mol. Its IUPAC name is benzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate.

Molecular Properties

Compound Namebenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate
PubChem CID167051558
Molecular FormulaC38H25N7O4S5
Molecular Weight804.00 g/mol
Exact Mass803.06
IUPAC Namebenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate
SMILESCCCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1sc3cc(-c4sc(N=C(C#N)C#N)cc4OCCC)sc3c1n2C(=O)OCc1ccccc1
InChIInChI=1S/C38H25N7O4S5/c1-3-10-47-25-13-30(43-22(16-39)17-40)53-34(25)27-12-24-33(50-27)37-32(45(24)38(46)49-20-21-8-6-5-7-9-21)36-29(52-37)15-28(51-36)35-26(48-11-4-2)14-31(54-35)44-23(18-41)19-42/h5-9,12-15H,3-4,10-11,20H2,1-2H3
InChIKeyCFYBOUWGWKKXLW-UHFFFAOYSA-N
XLogP11.59
TPSA169.57 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.00
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze benzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate?
The IUPAC name of benzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate (CID 167051558) is benzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate.
What is the SMILES notation for benzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate?
The canonical SMILES for benzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate is CCCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1sc3cc(-c4sc(N=C(C#N)C#N)cc4OCCC)sc3c1n2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate?
The InChIKey is CFYBOUWGWKKXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N7O4S5/c1-3-10-47-25-13-30(43-22(16-39)17-40)53-34(25)27-12-24-33(50-27)37-32(45(24)38(46)49-20-21-8-6-5-7-9-21)36-29(52-37)15-28(51-36)35-26(48-11-4-2)14-31(54-35)44-23(18-41)19-42/h5-9,12-15H,3-4,10-11,20H2,1-2H3.
What are the key properties of benzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate?
benzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate has a molecular weight of 804.00 g/mol, XLogP of 11.59, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate is sourced from PubChem (CID 167051558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).