ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-O-ethyl 7-O-(2-hexyldecyl) 6-isocyano-3-phenyl-5-phenylsulfanyl-1H-pyrrolo[1,2-a]imidazole-2,7-dicarboxylate

C68H76N8O8S — CID 90912374

IUPACethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-O-ethyl 7-O-(2-hexyldecyl) 6-isocyano-3-phenyl-5-phenylsulfanyl-1H-pyrrolo[1,2-a]imidazole-2,7-dicarboxylate
SMILES[C-]#[N+]c1c(C(=O)OCC(CCCCCC)CCCCCCCC)c2[nH]c(C(=O)OCC)c(-c3ccccc3)n2c1Sc1ccccc1.[C-]#[N+]c1cn2c(-c3ccc(NC(=O)C(CC)Oc4ccc(C)cc4C)cc3)c(C#N)[nH]c2c1C(=O)OCC
InChIInChI=1S/C39H49N3O4S.C29H27N5O4/c1-5-8-10-12-13-17-23-29(22-16-11-9-6-2)28-46-38(43)32-33(40-4)37(47-31-26-20-15-21-27-31)42-35(30-24-18-14-19-25-30)34(41-36(32)42)39(44)45-7-3;1-6-23(38-24-13-8-17(3)14-18(24)4)28(35)32-20-11-9-19(10-12-20)26-21(15-30)33-27-25(29(36)37-7-2)22(31-5)16-34(26)27/h14-15,18-21,24-27,29,41H,5-13,16-17,22-23,28H2,1-3H3;8-14,16,23,33H,6-7H2,1-4H3,(H,32,35)
InChIKeyISWBVBMFGCAKPV-UHFFFAOYSA-N
MW1165.47 g/mol
LogP17.25
Rot. Bonds28

About ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-O-ethyl 7-O-(2-hexyldecyl) 6-isocyano-3-phenyl-5-phenylsulfanyl-1H-pyrrolo[1,2-a]imidazole-2,7-dicarboxylate

ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-O-ethyl 7-O-(2-hexyldecyl) 6-isocyano-3-phenyl-5-phenylsulfanyl-1H-pyrrolo[1,2-a]imidazole-2,7-dicarboxylate (PubChem CID 90912374) has the molecular formula C68H76N8O8S and a molecular weight of 1165.47 g/mol. Its IUPAC name is ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-O-ethyl 7-O-(2-hexyldecyl) 6-isocyano-3-phenyl-5-phenylsulfanyl-1H-pyrrolo[1,2-a]imidazole-2,7-dicarboxylate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-O-ethyl 7-O-(2-hexyldecyl) 6-isocyano-3-phenyl-5-phenylsulfanyl-1H-pyrrolo[1,2-a]imidazole-2,7-dicarboxylate
PubChem CID90912374
Molecular FormulaC68H76N8O8S
Molecular Weight1165.47 g/mol
Exact Mass1164.55
IUPAC Nameethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-O-ethyl 7-O-(2-hexyldecyl) 6-isocyano-3-phenyl-5-phenylsulfanyl-1H-pyrrolo[1,2-a]imidazole-2,7-dicarboxylate
SMILES[C-]#[N+]c1c(C(=O)OCC(CCCCCC)CCCCCCCC)c2[nH]c(C(=O)OCC)c(-c3ccccc3)n2c1Sc1ccccc1.[C-]#[N+]c1cn2c(-c3ccc(NC(=O)C(CC)Oc4ccc(C)cc4C)cc3)c(C#N)[nH]c2c1C(=O)OCC
InChIInChI=1S/C39H49N3O4S.C29H27N5O4/c1-5-8-10-12-13-17-23-29(22-16-11-9-6-2)28-46-38(43)32-33(40-4)37(47-31-26-20-15-21-27-31)42-35(30-24-18-14-19-25-30)34(41-36(32)42)39(44)45-7-3;1-6-23(38-24-13-8-17(3)14-18(24)4)28(35)32-20-11-9-19(10-12-20)26-21(15-30)33-27-25(29(36)37-7-2)22(31-5)16-34(26)27/h14-15,18-21,24-27,29,41H,5-13,16-17,22-23,28H2,1-3H3;8-14,16,23,33H,6-7H2,1-4H3,(H,32,35)
InChIKeyISWBVBMFGCAKPV-UHFFFAOYSA-N
XLogP17.25
TPSA190.14 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.47
LogP ≤ 517.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-O-ethyl 7-O-(2-hexyldecyl) 6-isocyano-3-phenyl-5-phenylsulfanyl-1H-pyrrolo[1,2-a]imidazole-2,7-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-O-ethyl 7-O-(2-hexyldecyl) 6-isocyano-3-phenyl-5-phenylsulfanyl-1H-pyrrolo[1,2-a]imidazole-2,7-dicarboxylate?
The IUPAC name of ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-O-ethyl 7-O-(2-hexyldecyl) 6-isocyano-3-phenyl-5-phenylsulfanyl-1H-pyrrolo[1,2-a]imidazole-2,7-dicarboxylate (CID 90912374) is ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-O-ethyl 7-O-(2-hexyldecyl) 6-isocyano-3-phenyl-5-phenylsulfanyl-1H-pyrrolo[1,2-a]imidazole-2,7-dicarboxylate.
What is the SMILES notation for ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-O-ethyl 7-O-(2-hexyldecyl) 6-isocyano-3-phenyl-5-phenylsulfanyl-1H-pyrrolo[1,2-a]imidazole-2,7-dicarboxylate?
The canonical SMILES for ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-O-ethyl 7-O-(2-hexyldecyl) 6-isocyano-3-phenyl-5-phenylsulfanyl-1H-pyrrolo[1,2-a]imidazole-2,7-dicarboxylate is [C-]#[N+]c1c(C(=O)OCC(CCCCCC)CCCCCCCC)c2[nH]c(C(=O)OCC)c(-c3ccccc3)n2c1Sc1ccccc1.[C-]#[N+]c1cn2c(-c3ccc(NC(=O)C(CC)Oc4ccc(C)cc4C)cc3)c(C#N)[nH]c2c1C(=O)OCC.
What is the InChIKey of ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-O-ethyl 7-O-(2-hexyldecyl) 6-isocyano-3-phenyl-5-phenylsulfanyl-1H-pyrrolo[1,2-a]imidazole-2,7-dicarboxylate?
The InChIKey is ISWBVBMFGCAKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N3O4S.C29H27N5O4/c1-5-8-10-12-13-17-23-29(22-16-11-9-6-2)28-46-38(43)32-33(40-4)37(47-31-26-20-15-21-27-31)42-35(30-24-18-14-19-25-30)34(41-36(32)42)39(44)45-7-3;1-6-23(38-24-13-8-17(3)14-18(24)4)28(35)32-20-11-9-19(10-12-20)26-21(15-30)33-27-25(29(36)37-7-2)22(31-5)16-34(26)27/h14-15,18-21,24-27,29,41H,5-13,16-17,22-23,28H2,1-3H3;8-14,16,23,33H,6-7H2,1-4H3,(H,32,35).
What are the key properties of ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-O-ethyl 7-O-(2-hexyldecyl) 6-isocyano-3-phenyl-5-phenylsulfanyl-1H-pyrrolo[1,2-a]imidazole-2,7-dicarboxylate?
ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-O-ethyl 7-O-(2-hexyldecyl) 6-isocyano-3-phenyl-5-phenylsulfanyl-1H-pyrrolo[1,2-a]imidazole-2,7-dicarboxylate has a molecular weight of 1165.47 g/mol, XLogP of 17.25, 28 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-O-ethyl 7-O-(2-hexyldecyl) 6-isocyano-3-phenyl-5-phenylsulfanyl-1H-pyrrolo[1,2-a]imidazole-2,7-dicarboxylate is sourced from PubChem (CID 90912374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).