3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane

C69H80N10O9S2 — CID 157377403

IUPAC3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane
SMILESC.C.O=C1OC(=O)C2CCCCC12.[C-]#[N+]c1c(/N=N/c2ccc(N(CCOCCOC(=O)C3CCCCC3C(C)=O)Cc3ccccc3)cc2C)sc(C#N)c1C.[C-]#[N+]c1sc(/N=N/c2ccc(N(CCOCCO)Cc3ccccc3)cc2C)c([N+]#[C-])c1C
InChIInChI=1S/C34H37N5O4S.C25H25N5O2S.C8H10O3.2CH4/c1-23-20-27(14-15-30(23)37-38-33-32(36-4)24(2)31(21-35)44-33)39(22-26-10-6-5-7-11-26)16-17-42-18-19-43-34(41)29-13-9-8-12-28(29)25(3)40;1-18-16-21(30(12-14-32-15-13-31)17-20-8-6-5-7-9-20)10-11-22(18)28-29-25-23(26-3)19(2)24(27-4)33-25;9-7-5-3-1-2-4-6(5)8(10)11-7;;/h5-7,10-11,14-15,20,28-29H,8-9,12-13,16-19,22H2,1-3H3;5-11,16,31H,12-15,17H2,1-2H3;5-6H,1-4H2;2*1H4/b38-37+;29-28+;;;
InChIKeyBKMCDGSOLCWOHO-IDFFHHBPSA-N
MW1257.59 g/mol
LogP17.21
Rot. Bonds23

About 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane

3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane (PubChem CID 157377403) has the molecular formula C69H80N10O9S2 and a molecular weight of 1257.59 g/mol. Its IUPAC name is 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane.

Molecular Properties

Compound Name3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane
PubChem CID157377403
Molecular FormulaC69H80N10O9S2
Molecular Weight1257.59 g/mol
Exact Mass1256.56
IUPAC Name3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane
SMILESC.C.O=C1OC(=O)C2CCCCC12.[C-]#[N+]c1c(/N=N/c2ccc(N(CCOCCOC(=O)C3CCCCC3C(C)=O)Cc3ccccc3)cc2C)sc(C#N)c1C.[C-]#[N+]c1sc(/N=N/c2ccc(N(CCOCCO)Cc3ccccc3)cc2C)c([N+]#[C-])c1C
InChIInChI=1S/C34H37N5O4S.C25H25N5O2S.C8H10O3.2CH4/c1-23-20-27(14-15-30(23)37-38-33-32(36-4)24(2)31(21-35)44-33)39(22-26-10-6-5-7-11-26)16-17-42-18-19-43-34(41)29-13-9-8-12-28(29)25(3)40;1-18-16-21(30(12-14-32-15-13-31)17-20-8-6-5-7-9-20)10-11-22(18)28-29-25-23(26-3)19(2)24(27-4)33-25;9-7-5-3-1-2-4-6(5)8(10)11-7;;/h5-7,10-11,14-15,20,28-29H,8-9,12-13,16-19,22H2,1-3H3;5-11,16,31H,12-15,17H2,1-2H3;5-6H,1-4H2;2*1H4/b38-37+;29-28+;;;
InChIKeyBKMCDGSOLCWOHO-IDFFHHBPSA-N
XLogP17.21
TPSA218.22 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.59
LogP ≤ 517.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane?
The IUPAC name of 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane (CID 157377403) is 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane.
What is the SMILES notation for 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane?
The canonical SMILES for 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane is C.C.O=C1OC(=O)C2CCCCC12.[C-]#[N+]c1c(/N=N/c2ccc(N(CCOCCOC(=O)C3CCCCC3C(C)=O)Cc3ccccc3)cc2C)sc(C#N)c1C.[C-]#[N+]c1sc(/N=N/c2ccc(N(CCOCCO)Cc3ccccc3)cc2C)c([N+]#[C-])c1C.
What is the InChIKey of 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane?
The InChIKey is BKMCDGSOLCWOHO-IDFFHHBPSA-N. The full InChI is InChI=1S/C34H37N5O4S.C25H25N5O2S.C8H10O3.2CH4/c1-23-20-27(14-15-30(23)37-38-33-32(36-4)24(2)31(21-35)44-33)39(22-26-10-6-5-7-11-26)16-17-42-18-19-43-34(41)29-13-9-8-12-28(29)25(3)40;1-18-16-21(30(12-14-32-15-13-31)17-20-8-6-5-7-9-20)10-11-22(18)28-29-25-23(26-3)19(2)24(27-4)33-25;9-7-5-3-1-2-4-6(5)8(10)11-7;;/h5-7,10-11,14-15,20,28-29H,8-9,12-13,16-19,22H2,1-3H3;5-11,16,31H,12-15,17H2,1-2H3;5-6H,1-4H2;2*1H4/b38-37+;29-28+;;;.
What are the key properties of 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane?
3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane has a molecular weight of 1257.59 g/mol, XLogP of 17.21, 23 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 2-acetylcyclohexane-1-carboxylate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane is sourced from PubChem (CID 157377403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).