2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane;oxolane-2,5-dione

C61H68N10O9S2 — CID 157385515

IUPAC2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane;oxolane-2,5-dione
SMILESC.C.O=C1CCC(=O)O1.[C-]#[N+]c1c(/N=N/c2ccc(N(CCOCCOC(=O)CCC(C)=O)Cc3ccccc3)cc2C)sc(C#N)c1C.[C-]#[N+]c1sc(/N=N/c2ccc(N(CCOCCO)Cc3ccccc3)cc2C)c([N+]#[C-])c1C
InChIInChI=1S/C30H31N5O4S.C25H25N5O2S.C4H4O3.2CH4/c1-21-18-25(11-12-26(21)33-34-30-29(32-4)23(3)27(19-31)40-30)35(20-24-8-6-5-7-9-24)14-15-38-16-17-39-28(37)13-10-22(2)36;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;5-3-1-2-4(6)7-3;;/h5-9,11-12,18H,10,13-17,20H2,1-3H3;5-11,16,31H,12-15,17H2,1-2H3;1-2H2;2*1H4/b34-33+;29-28+;;;
InChIKeyBLJPPBHQUWDHFK-YFATUHIGSA-N
MW1149.41 g/mol
LogP15.16
Rot. Bonds24

About 2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane;oxolane-2,5-dione

2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane;oxolane-2,5-dione (PubChem CID 157385515) has the molecular formula C61H68N10O9S2 and a molecular weight of 1149.41 g/mol. Its IUPAC name is 2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane;oxolane-2,5-dione.

Molecular Properties

Compound Name2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane;oxolane-2,5-dione
PubChem CID157385515
Molecular FormulaC61H68N10O9S2
Molecular Weight1149.41 g/mol
Exact Mass1148.46
IUPAC Name2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane;oxolane-2,5-dione
SMILESC.C.O=C1CCC(=O)O1.[C-]#[N+]c1c(/N=N/c2ccc(N(CCOCCOC(=O)CCC(C)=O)Cc3ccccc3)cc2C)sc(C#N)c1C.[C-]#[N+]c1sc(/N=N/c2ccc(N(CCOCCO)Cc3ccccc3)cc2C)c([N+]#[C-])c1C
InChIInChI=1S/C30H31N5O4S.C25H25N5O2S.C4H4O3.2CH4/c1-21-18-25(11-12-26(21)33-34-30-29(32-4)23(3)27(19-31)40-30)35(20-24-8-6-5-7-9-24)14-15-38-16-17-39-28(37)13-10-22(2)36;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;5-3-1-2-4(6)7-3;;/h5-9,11-12,18H,10,13-17,20H2,1-3H3;5-11,16,31H,12-15,17H2,1-2H3;1-2H2;2*1H4/b34-33+;29-28+;;;
InChIKeyBLJPPBHQUWDHFK-YFATUHIGSA-N
XLogP15.16
TPSA218.22 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.41
LogP ≤ 515.16
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 2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane;oxolane-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane;oxolane-2,5-dione?
The IUPAC name of 2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane;oxolane-2,5-dione (CID 157385515) is 2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane;oxolane-2,5-dione.
What is the SMILES notation for 2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane;oxolane-2,5-dione?
The canonical SMILES for 2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane;oxolane-2,5-dione is C.C.O=C1CCC(=O)O1.[C-]#[N+]c1c(/N=N/c2ccc(N(CCOCCOC(=O)CCC(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 2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane;oxolane-2,5-dione?
The InChIKey is BLJPPBHQUWDHFK-YFATUHIGSA-N. The full InChI is InChI=1S/C30H31N5O4S.C25H25N5O2S.C4H4O3.2CH4/c1-21-18-25(11-12-26(21)33-34-30-29(32-4)23(3)27(19-31)40-30)35(20-24-8-6-5-7-9-24)14-15-38-16-17-39-28(37)13-10-22(2)36;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;5-3-1-2-4(6)7-3;;/h5-9,11-12,18H,10,13-17,20H2,1-3H3;5-11,16,31H,12-15,17H2,1-2H3;1-2H2;2*1H4/b34-33+;29-28+;;;.
What are the key properties of 2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane;oxolane-2,5-dione?
2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane;oxolane-2,5-dione has a molecular weight of 1149.41 g/mol, XLogP of 15.16, 24 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[N-benzyl-4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethanol;methane;oxolane-2,5-dione is sourced from PubChem (CID 157385515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).