2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide

C26H20N6O2S2 — CID 44572538

IUPAC2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide
SMILESNc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)s1
InChIInChI=1S/C26H20N6O2S2/c27-19-8-1-2-9-20(19)32-25(34)22-11-10-21(35-22)24(33)30-17-6-3-7-18(13-17)31-26-29-15-23(36-26)16-5-4-12-28-14-16/h1-15H,27H2,(H,29,31)(H,30,33)(H,32,34)
InChIKeyAAAHTCZONLHYSA-UHFFFAOYSA-N
MW512.62 g/mol
LogP6.10
Rot. Bonds7

About 2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide

2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide (PubChem CID 44572538) has the molecular formula C26H20N6O2S2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide
PubChem CID44572538
Molecular FormulaC26H20N6O2S2
Molecular Weight512.62 g/mol
Exact Mass512.11
IUPAC Name2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide
SMILESNc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)s1
InChIInChI=1S/C26H20N6O2S2/c27-19-8-1-2-9-20(19)32-25(34)22-11-10-21(35-22)24(33)30-17-6-3-7-18(13-17)31-26-29-15-23(36-26)16-5-4-12-28-14-16/h1-15H,27H2,(H,29,31)(H,30,33)(H,32,34)
InChIKeyAAAHTCZONLHYSA-UHFFFAOYSA-N
XLogP6.10
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide?
The IUPAC name of 2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide (CID 44572538) is 2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide.
What is the SMILES notation for 2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide?
The canonical SMILES for 2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide is Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)s1.
What is the InChIKey of 2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide?
The InChIKey is AAAHTCZONLHYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O2S2/c27-19-8-1-2-9-20(19)32-25(34)22-11-10-21(35-22)24(33)30-17-6-3-7-18(13-17)31-26-29-15-23(36-26)16-5-4-12-28-14-16/h1-15H,27H2,(H,29,31)(H,30,33)(H,32,34).
What are the key properties of 2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide?
2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide has a molecular weight of 512.62 g/mol, XLogP of 6.10, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-aminophenyl)-5-N-[3-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide is sourced from PubChem (CID 44572538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).