2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid;molecular hydrogen

C59H82N10O11S2 — CID 158811055

IUPAC2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid;molecular hydrogen
SMILES[C-]#[N+]c1sc(/N=N/c2ccc(N(CCOCCOCCNC(=O)CC(C#CC#CC#CC#C)C(=O)O)CCOCCOCCOCCNC(=O)CC(C#CC#CC#CC#C)C(=O)O)cc2C)c(C#N)c1C.[C-]#[N+]c1sc(N)c(C#N)c1C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C52H49N7O11S.C7H5N3S.14H2/c1-6-8-10-12-14-16-18-42(51(62)63)37-47(60)55-22-26-66-30-32-68-28-24-59(44-20-21-46(40(3)36-44)57-58-50-45(39-53)41(4)49(54-5)71-50)25-29-69-33-35-70-34-31-67-27-23-56-48(61)38-43(52(64)65)19-17-15-13-11-9-7-2;1-4-5(3-8)6(9)11-7(4)10-2;;;;;;;;;;;;;;/h1-2,20-21,36,42-43H,22-35,37-38H2,3-4H3,(H,55,60)(H,56,61)(H,62,63)(H,64,65);9H2,1H3;14*1H/b58-57+;;;;;;;;;;;;;;;
InChIKeyIUROYTSPKMGEIG-KCVTVMKTSA-N
MW1171.50 g/mol
LogP9.30
Rot. Bonds30

About 2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid;molecular hydrogen

2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid;molecular hydrogen (PubChem CID 158811055) has the molecular formula C59H82N10O11S2 and a molecular weight of 1171.50 g/mol. Its IUPAC name is 2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid;molecular hydrogen.

Molecular Properties

Compound Name2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid;molecular hydrogen
PubChem CID158811055
Molecular FormulaC59H82N10O11S2
Molecular Weight1171.50 g/mol
Exact Mass1170.56
IUPAC Name2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid;molecular hydrogen
SMILES[C-]#[N+]c1sc(/N=N/c2ccc(N(CCOCCOCCNC(=O)CC(C#CC#CC#CC#C)C(=O)O)CCOCCOCCOCCNC(=O)CC(C#CC#CC#CC#C)C(=O)O)cc2C)c(C#N)c1C.[C-]#[N+]c1sc(N)c(C#N)c1C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C52H49N7O11S.C7H5N3S.14H2/c1-6-8-10-12-14-16-18-42(51(62)63)37-47(60)55-22-26-66-30-32-68-28-24-59(44-20-21-46(40(3)36-44)57-58-50-45(39-53)41(4)49(54-5)71-50)25-29-69-33-35-70-34-31-67-27-23-56-48(61)38-43(52(64)65)19-17-15-13-11-9-7-2;1-4-5(3-8)6(9)11-7(4)10-2;;;;;;;;;;;;;;/h1-2,20-21,36,42-43H,22-35,37-38H2,3-4H3,(H,55,60)(H,56,61)(H,62,63)(H,64,65);9H2,1H3;14*1H/b58-57+;;;;;;;;;;;;;;;
InChIKeyIUROYTSPKMGEIG-KCVTVMKTSA-N
XLogP9.30
TPSA289.23 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.50
LogP ≤ 59.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid;molecular hydrogen?
The IUPAC name of 2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid;molecular hydrogen (CID 158811055) is 2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid;molecular hydrogen.
What is the SMILES notation for 2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid;molecular hydrogen?
The canonical SMILES for 2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid;molecular hydrogen is [C-]#[N+]c1sc(/N=N/c2ccc(N(CCOCCOCCNC(=O)CC(C#CC#CC#CC#C)C(=O)O)CCOCCOCCOCCNC(=O)CC(C#CC#CC#CC#C)C(=O)O)cc2C)c(C#N)c1C.[C-]#[N+]c1sc(N)c(C#N)c1C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid;molecular hydrogen?
The InChIKey is IUROYTSPKMGEIG-KCVTVMKTSA-N. The full InChI is InChI=1S/C52H49N7O11S.C7H5N3S.14H2/c1-6-8-10-12-14-16-18-42(51(62)63)37-47(60)55-22-26-66-30-32-68-28-24-59(44-20-21-46(40(3)36-44)57-58-50-45(39-53)41(4)49(54-5)71-50)25-29-69-33-35-70-34-31-67-27-23-56-48(61)38-43(52(64)65)19-17-15-13-11-9-7-2;1-4-5(3-8)6(9)11-7(4)10-2;;;;;;;;;;;;;;/h1-2,20-21,36,42-43H,22-35,37-38H2,3-4H3,(H,55,60)(H,56,61)(H,62,63)(H,64,65);9H2,1H3;14*1H/b58-57+;;;;;;;;;;;;;;;.
What are the key properties of 2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid;molecular hydrogen?
2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid;molecular hydrogen has a molecular weight of 1171.50 g/mol, XLogP of 9.30, 30 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[N-[2-[2-[2-[2-(3-carboxyundeca-4,6,8,10-tetraynoylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]deca-3,5,7,9-tetraynoic acid;molecular hydrogen is sourced from PubChem (CID 158811055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).