N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

C26H26N4O2S — CID 143708590

IUPACN-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILES[H]/N=C(/CC(NC(=O)c1cc(C)n(Cc2cccs2)c1C)c1ccccc1O)c1cccnc1
InChIInChI=1S/C26H26N4O2S/c1-17-13-22(18(2)30(17)16-20-8-6-12-33-20)26(32)29-24(21-9-3-4-10-25(21)31)14-23(27)19-7-5-11-28-15-19/h3-13,15,24,27,31H,14,16H2,1-2H3,(H,29,32)/b27-23-
InChIKeyATIFRBOXLUUJAL-VYIQYICTSA-N
MW458.59 g/mol
LogP5.24
Rot. Bonds8

About N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 143708590) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
PubChem CID143708590
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC NameN-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILES[H]/N=C(/CC(NC(=O)c1cc(C)n(Cc2cccs2)c1C)c1ccccc1O)c1cccnc1
InChIInChI=1S/C26H26N4O2S/c1-17-13-22(18(2)30(17)16-20-8-6-12-33-20)26(32)29-24(21-9-3-4-10-25(21)31)14-23(27)19-7-5-11-28-15-19/h3-13,15,24,27,31H,14,16H2,1-2H3,(H,29,32)/b27-23-
InChIKeyATIFRBOXLUUJAL-VYIQYICTSA-N
XLogP5.24
TPSA91.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The IUPAC name of N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (CID 143708590) is N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is [H]/N=C(/CC(NC(=O)c1cc(C)n(Cc2cccs2)c1C)c1ccccc1O)c1cccnc1.
What is the InChIKey of N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The InChIKey is ATIFRBOXLUUJAL-VYIQYICTSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-17-13-22(18(2)30(17)16-20-8-6-12-33-20)26(32)29-24(21-9-3-4-10-25(21)31)14-23(27)19-7-5-11-28-15-19/h3-13,15,24,27,31H,14,16H2,1-2H3,(H,29,32)/b27-23-.
What are the key properties of N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 458.59 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 143708590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).