methyl 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbohydrazide

C41H32N6O3S2 — CID 158154346

IUPACmethyl 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbohydrazide
SMILESCOC(=O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1.NNC(=O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1
InChIInChI=1S/C21H16N2O2S.C20H16N4OS/c1-25-21(24)19-11-17-18(12-22-13-20(17)26-19)23-16-9-7-15(8-10-16)14-5-3-2-4-6-14;21-24-20(25)18-10-16-17(11-22-12-19(16)26-18)23-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h2-13,23H,1H3;1-12,23H,21H2,(H,24,25)
InChIKeyFVMOIYSQCRTQDG-UHFFFAOYSA-N
MW720.88 g/mol
LogP9.80
Rot. Bonds8

About methyl 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbohydrazide

methyl 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbohydrazide (PubChem CID 158154346) has the molecular formula C41H32N6O3S2 and a molecular weight of 720.88 g/mol. Its IUPAC name is methyl 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbohydrazide.

Molecular Properties

Compound Namemethyl 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbohydrazide
PubChem CID158154346
Molecular FormulaC41H32N6O3S2
Molecular Weight720.88 g/mol
Exact Mass720.20
IUPAC Namemethyl 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbohydrazide
SMILESCOC(=O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1.NNC(=O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1
InChIInChI=1S/C21H16N2O2S.C20H16N4OS/c1-25-21(24)19-11-17-18(12-22-13-20(17)26-19)23-16-9-7-15(8-10-16)14-5-3-2-4-6-14;21-24-20(25)18-10-16-17(11-22-12-19(16)26-18)23-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h2-13,23H,1H3;1-12,23H,21H2,(H,24,25)
InChIKeyFVMOIYSQCRTQDG-UHFFFAOYSA-N
XLogP9.80
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.88
LogP ≤ 59.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbohydrazide?
The IUPAC name of methyl 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbohydrazide (CID 158154346) is methyl 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbohydrazide.
What is the SMILES notation for methyl 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbohydrazide?
The canonical SMILES for methyl 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbohydrazide is COC(=O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1.NNC(=O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1.
What is the InChIKey of methyl 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbohydrazide?
The InChIKey is FVMOIYSQCRTQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S.C20H16N4OS/c1-25-21(24)19-11-17-18(12-22-13-20(17)26-19)23-16-9-7-15(8-10-16)14-5-3-2-4-6-14;21-24-20(25)18-10-16-17(11-22-12-19(16)26-18)23-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h2-13,23H,1H3;1-12,23H,21H2,(H,24,25).
What are the key properties of methyl 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbohydrazide?
methyl 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbohydrazide has a molecular weight of 720.88 g/mol, XLogP of 9.80, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbohydrazide is sourced from PubChem (CID 158154346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).