[4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylate

C41H24Cl2N6O5S2 — CID 87307847

IUPAC[4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylate
SMILESCc1cccc2ncc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)OC(=O)c3c(-c4ccc(Cl)cc4)csc3NC(=O)c3cc4ccccc4nn3)nc12
InChIInChI=1S/C41H24Cl2N6O5S2/c1-21-5-4-8-30-35(21)45-32(18-44-30)37(51)47-39-34(28(20-56-39)23-11-15-26(43)16-12-23)41(53)54-40(52)33-27(22-9-13-25(42)14-10-22)19-55-38(33)46-36(50)31-17-24-6-2-3-7-29(24)48-49-31/h2-20H,1H3,(H,46,50)(H,47,51)
InChIKeyHINJPNPOEKWOAF-UHFFFAOYSA-N
MW815.72 g/mol
LogP10.15
Rot. Bonds8

About [4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylate

[4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylate (PubChem CID 87307847) has the molecular formula C41H24Cl2N6O5S2 and a molecular weight of 815.72 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylate
PubChem CID87307847
Molecular FormulaC41H24Cl2N6O5S2
Molecular Weight815.72 g/mol
Exact Mass814.06
IUPAC Name[4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylate
SMILESCc1cccc2ncc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)OC(=O)c3c(-c4ccc(Cl)cc4)csc3NC(=O)c3cc4ccccc4nn3)nc12
InChIInChI=1S/C41H24Cl2N6O5S2/c1-21-5-4-8-30-35(21)45-32(18-44-30)37(51)47-39-34(28(20-56-39)23-11-15-26(43)16-12-23)41(53)54-40(52)33-27(22-9-13-25(42)14-10-22)19-55-38(33)46-36(50)31-17-24-6-2-3-7-29(24)48-49-31/h2-20H,1H3,(H,46,50)(H,47,51)
InChIKeyHINJPNPOEKWOAF-UHFFFAOYSA-N
XLogP10.15
TPSA153.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.72
LogP ≤ 510.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of [4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylate (CID 87307847) is [4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for [4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for [4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylate is Cc1cccc2ncc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)OC(=O)c3c(-c4ccc(Cl)cc4)csc3NC(=O)c3cc4ccccc4nn3)nc12.
What is the InChIKey of [4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylate?
The InChIKey is HINJPNPOEKWOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24Cl2N6O5S2/c1-21-5-4-8-30-35(21)45-32(18-44-30)37(51)47-39-34(28(20-56-39)23-11-15-26(43)16-12-23)41(53)54-40(52)33-27(22-9-13-25(42)14-10-22)19-55-38(33)46-36(50)31-17-24-6-2-3-7-29(24)48-49-31/h2-20H,1H3,(H,46,50)(H,47,51).
What are the key properties of [4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylate?
[4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylate has a molecular weight of 815.72 g/mol, XLogP of 10.15, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-2-[(8-methylquinoxaline-2-carbonyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(cinnoline-3-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 87307847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).