benzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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

C34H17N7O4S5 — CID 167051554

IUPACbenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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
SMILESCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1sc3cc(-c4sc(N=C(C#N)C#N)cc4OC)sc3c1n2C(=O)OCc1ccccc1
InChIInChI=1S/C34H17N7O4S5/c1-43-21-9-26(39-18(12-35)13-36)49-30(21)23-8-20-29(46-23)33-28(41(20)34(42)45-16-17-6-4-3-5-7-17)32-25(48-33)11-24(47-32)31-22(44-2)10-27(50-31)40-19(14-37)15-38/h3-11H,16H2,1-2H3
InChIKeyNAROJMDLRLVOES-UHFFFAOYSA-N
MW747.89 g/mol
LogP10.03
Rot. Bonds8

About benzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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-methoxythiophen-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 167051554) has the molecular formula C34H17N7O4S5 and a molecular weight of 747.89 g/mol. Its IUPAC name is benzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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-methoxythiophen-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 CID167051554
Molecular FormulaC34H17N7O4S5
Molecular Weight747.89 g/mol
Exact Mass746.99
IUPAC Namebenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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
SMILESCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1sc3cc(-c4sc(N=C(C#N)C#N)cc4OC)sc3c1n2C(=O)OCc1ccccc1
InChIInChI=1S/C34H17N7O4S5/c1-43-21-9-26(39-18(12-35)13-36)49-30(21)23-8-20-29(46-23)33-28(41(20)34(42)45-16-17-6-4-3-5-7-17)32-25(48-33)11-24(47-32)31-22(44-2)10-27(50-31)40-19(14-37)15-38/h3-11H,16H2,1-2H3
InChIKeyNAROJMDLRLVOES-UHFFFAOYSA-N
XLogP10.03
TPSA169.57 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.89
LogP ≤ 510.03
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-methoxythiophen-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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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-methoxythiophen-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 167051554) is benzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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-methoxythiophen-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-methoxythiophen-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 COc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1sc3cc(-c4sc(N=C(C#N)C#N)cc4OC)sc3c1n2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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 NAROJMDLRLVOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H17N7O4S5/c1-43-21-9-26(39-18(12-35)13-36)49-30(21)23-8-20-29(46-23)33-28(41(20)34(42)45-16-17-6-4-3-5-7-17)32-25(48-33)11-24(47-32)31-22(44-2)10-27(50-31)40-19(14-37)15-38/h3-11H,16H2,1-2H3.
What are the key properties of benzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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-methoxythiophen-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 747.89 g/mol, XLogP of 10.03, 8 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-methoxythiophen-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 167051554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).