5-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-carbamoyl-3-[3-(3-carboxypropanoylamino)phenyl]thiophen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid

C42H30Cl2N10O14S3 — CID 90089032

IUPAC5-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-carbamoyl-3-[3-(3-carboxypropanoylamino)phenyl]thiophen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
SMILESCc1c(C#N)c(Nc2ccc(Cl)c(S(=O)(=O)O)c2)nc(Nc2ccc(Cl)c(S(=O)(=O)O)c2)c1/N=N/c1sc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)c(-c2cccc(NC(=O)CCC(=O)O)c2)c1C(N)=O
InChIInChI=1S/C42H30Cl2N10O14S3/c1-18-26(17-45)37(48-23-5-7-27(43)29(15-23)70(63,64)65)50-38(49-24-6-8-28(44)30(16-24)71(66,67)68)35(18)52-54-40-34(36(46)58)33(19-3-2-4-22(12-19)47-31(55)9-10-32(56)57)39(69-40)53-51-25-13-20(41(59)60)11-21(14-25)42(61)62/h2-8,11-16H,9-10H2,1H3,(H2,46,58)(H,47,55)(H,56,57)(H,59,60)(H,61,62)(H2,48,49,50)(H,63,64,65)(H,66,67,68)/b53-51+,54-52+
InChIKeyABHWWYDVKDTJQL-NQOGYPPHSA-N
MW1065.86 g/mol
LogP9.41
Rot. Bonds18

About 5-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-carbamoyl-3-[3-(3-carboxypropanoylamino)phenyl]thiophen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid

5-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-carbamoyl-3-[3-(3-carboxypropanoylamino)phenyl]thiophen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid (PubChem CID 90089032) has the molecular formula C42H30Cl2N10O14S3 and a molecular weight of 1065.86 g/mol. Its IUPAC name is 5-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-carbamoyl-3-[3-(3-carboxypropanoylamino)phenyl]thiophen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-carbamoyl-3-[3-(3-carboxypropanoylamino)phenyl]thiophen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
PubChem CID90089032
Molecular FormulaC42H30Cl2N10O14S3
Molecular Weight1065.86 g/mol
Exact Mass1064.05
IUPAC Name5-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-carbamoyl-3-[3-(3-carboxypropanoylamino)phenyl]thiophen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
SMILESCc1c(C#N)c(Nc2ccc(Cl)c(S(=O)(=O)O)c2)nc(Nc2ccc(Cl)c(S(=O)(=O)O)c2)c1/N=N/c1sc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)c(-c2cccc(NC(=O)CCC(=O)O)c2)c1C(N)=O
InChIInChI=1S/C42H30Cl2N10O14S3/c1-18-26(17-45)37(48-23-5-7-27(43)29(15-23)70(63,64)65)50-38(49-24-6-8-28(44)30(16-24)71(66,67)68)35(18)52-54-40-34(36(46)58)33(19-3-2-4-22(12-19)47-31(55)9-10-32(56)57)39(69-40)53-51-25-13-20(41(59)60)11-21(14-25)42(61)62/h2-8,11-16H,9-10H2,1H3,(H2,46,58)(H,47,55)(H,56,57)(H,59,60)(H,61,62)(H2,48,49,50)(H,63,64,65)(H,66,67,68)/b53-51+,54-52+
InChIKeyABHWWYDVKDTJQL-NQOGYPPHSA-N
XLogP9.41
TPSA403.01 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001065.86
LogP ≤ 59.41
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-carbamoyl-3-[3-(3-carboxypropanoylamino)phenyl]thiophen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-carbamoyl-3-[3-(3-carboxypropanoylamino)phenyl]thiophen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid (CID 90089032) is 5-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-carbamoyl-3-[3-(3-carboxypropanoylamino)phenyl]thiophen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-carbamoyl-3-[3-(3-carboxypropanoylamino)phenyl]thiophen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-carbamoyl-3-[3-(3-carboxypropanoylamino)phenyl]thiophen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid is Cc1c(C#N)c(Nc2ccc(Cl)c(S(=O)(=O)O)c2)nc(Nc2ccc(Cl)c(S(=O)(=O)O)c2)c1/N=N/c1sc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)c(-c2cccc(NC(=O)CCC(=O)O)c2)c1C(N)=O.
What is the InChIKey of 5-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-carbamoyl-3-[3-(3-carboxypropanoylamino)phenyl]thiophen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is ABHWWYDVKDTJQL-NQOGYPPHSA-N. The full InChI is InChI=1S/C42H30Cl2N10O14S3/c1-18-26(17-45)37(48-23-5-7-27(43)29(15-23)70(63,64)65)50-38(49-24-6-8-28(44)30(16-24)71(66,67)68)35(18)52-54-40-34(36(46)58)33(19-3-2-4-22(12-19)47-31(55)9-10-32(56)57)39(69-40)53-51-25-13-20(41(59)60)11-21(14-25)42(61)62/h2-8,11-16H,9-10H2,1H3,(H2,46,58)(H,47,55)(H,56,57)(H,59,60)(H,61,62)(H2,48,49,50)(H,63,64,65)(H,66,67,68)/b53-51+,54-52+.
What are the key properties of 5-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-carbamoyl-3-[3-(3-carboxypropanoylamino)phenyl]thiophen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid?
5-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-carbamoyl-3-[3-(3-carboxypropanoylamino)phenyl]thiophen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 1065.86 g/mol, XLogP of 9.41, 18 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[[2,6-bis(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-carbamoyl-3-[3-(3-carboxypropanoylamino)phenyl]thiophen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 90089032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).