4-[carboxymethyl-[(E)-2-cyano-3-[3-methyl-5-[3-methyl-5-[3-methyl-5-[3-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoyl]amino]benzoic acid

C51H39N3O5S4 — CID 159836898

IUPAC4-[carboxymethyl-[(E)-2-cyano-3-[3-methyl-5-[3-methyl-5-[3-methyl-5-[3-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoyl]amino]benzoic acid
SMILESCc1cc(-c2sc(-c3sc(-c4sc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4C)cc3C)cc2C)sc1/C=C(\C#N)C(=O)N(CC(=O)O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C51H39N3O5S4/c1-30-23-43(60-41(30)27-36(28-52)50(57)53(29-46(55)56)37-19-17-35(18-20-37)51(58)59)47-32(3)25-45(62-47)49-33(4)26-44(63-49)48-31(2)24-42(61-48)34-15-21-40(22-16-34)54(38-11-7-5-8-12-38)39-13-9-6-10-14-39/h5-27H,29H2,1-4H3,(H,55,56)(H,58,59)/b36-27+
InChIKeyDRODIJGCSMBNME-KJFHWCLQSA-N
MW902.16 g/mol
LogP14.03
Rot. Bonds13

About 4-[carboxymethyl-[(E)-2-cyano-3-[3-methyl-5-[3-methyl-5-[3-methyl-5-[3-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoyl]amino]benzoic acid

4-[carboxymethyl-[(E)-2-cyano-3-[3-methyl-5-[3-methyl-5-[3-methyl-5-[3-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoyl]amino]benzoic acid (PubChem CID 159836898) has the molecular formula C51H39N3O5S4 and a molecular weight of 902.16 g/mol. Its IUPAC name is 4-[carboxymethyl-[(E)-2-cyano-3-[3-methyl-5-[3-methyl-5-[3-methyl-5-[3-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[carboxymethyl-[(E)-2-cyano-3-[3-methyl-5-[3-methyl-5-[3-methyl-5-[3-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoyl]amino]benzoic acid
PubChem CID159836898
Molecular FormulaC51H39N3O5S4
Molecular Weight902.16 g/mol
Exact Mass901.18
IUPAC Name4-[carboxymethyl-[(E)-2-cyano-3-[3-methyl-5-[3-methyl-5-[3-methyl-5-[3-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoyl]amino]benzoic acid
SMILESCc1cc(-c2sc(-c3sc(-c4sc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4C)cc3C)cc2C)sc1/C=C(\C#N)C(=O)N(CC(=O)O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C51H39N3O5S4/c1-30-23-43(60-41(30)27-36(28-52)50(57)53(29-46(55)56)37-19-17-35(18-20-37)51(58)59)47-32(3)25-45(62-47)49-33(4)26-44(63-49)48-31(2)24-42(61-48)34-15-21-40(22-16-34)54(38-11-7-5-8-12-38)39-13-9-6-10-14-39/h5-27H,29H2,1-4H3,(H,55,56)(H,58,59)/b36-27+
InChIKeyDRODIJGCSMBNME-KJFHWCLQSA-N
XLogP14.03
TPSA121.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.16
LogP ≤ 514.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[carboxymethyl-[(E)-2-cyano-3-[3-methyl-5-[3-methyl-5-[3-methyl-5-[3-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoyl]amino]benzoic acid with MolForge

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Related Compounds

2-[(3-amino-3-oxopropyl)-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid
CID 159550519
2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]-[(4-cyanophenyl)methyl]amino]acetic acid
CID 161118018
4-[[6-[bis(carboxymethyl)amino]-6-oxohexyl]-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]benzoic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;4-[4-(5-carboxypentoxy)-N-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]anilino]benzoic acid
CID 158367406
2-[carboxymethyl-[(E)-2-cyano-3-[10-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoyl]amino]acetic acid
CID 158367408
(E)-3-[5-[4-(N-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]phenyl]anilino)phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 118286538
(E)-2-cyano-3-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 132594191
2-cyano-3-[10-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 71231027
(Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 163823446
2-[[5-[4-(N-phenylanilino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]propanedinitrile
CID 171922430
(E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid
CID 102501665
(E)-3-[5-[5-[4,5-bis[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 102038732
(E)-2-cyano-3-[5-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 59253738

Frequently Asked Questions

What is the IUPAC name of 4-[carboxymethyl-[(E)-2-cyano-3-[3-methyl-5-[3-methyl-5-[3-methyl-5-[3-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[carboxymethyl-[(E)-2-cyano-3-[3-methyl-5-[3-methyl-5-[3-methyl-5-[3-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoyl]amino]benzoic acid (CID 159836898) is 4-[carboxymethyl-[(E)-2-cyano-3-[3-methyl-5-[3-methyl-5-[3-methyl-5-[3-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[carboxymethyl-[(E)-2-cyano-3-[3-methyl-5-[3-methyl-5-[3-methyl-5-[3-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[carboxymethyl-[(E)-2-cyano-3-[3-methyl-5-[3-methyl-5-[3-methyl-5-[3-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoyl]amino]benzoic acid is Cc1cc(-c2sc(-c3sc(-c4sc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4C)cc3C)cc2C)sc1/C=C(\C#N)C(=O)N(CC(=O)O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[carboxymethyl-[(E)-2-cyano-3-[3-methyl-5-[3-methyl-5-[3-methyl-5-[3-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is DRODIJGCSMBNME-KJFHWCLQSA-N. The full InChI is InChI=1S/C51H39N3O5S4/c1-30-23-43(60-41(30)27-36(28-52)50(57)53(29-46(55)56)37-19-17-35(18-20-37)51(58)59)47-32(3)25-45(62-47)49-33(4)26-44(63-49)48-31(2)24-42(61-48)34-15-21-40(22-16-34)54(38-11-7-5-8-12-38)39-13-9-6-10-14-39/h5-27H,29H2,1-4H3,(H,55,56)(H,58,59)/b36-27+.
What are the key properties of 4-[carboxymethyl-[(E)-2-cyano-3-[3-methyl-5-[3-methyl-5-[3-methyl-5-[3-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoyl]amino]benzoic acid?
4-[carboxymethyl-[(E)-2-cyano-3-[3-methyl-5-[3-methyl-5-[3-methyl-5-[3-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 902.16 g/mol, XLogP of 14.03, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[carboxymethyl-[(E)-2-cyano-3-[3-methyl-5-[3-methyl-5-[3-methyl-5-[3-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 159836898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).