4-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-[[2-hydroxyethyl(methyl)amino]methyl]benzaldehyde

C26H23F2N3O2S2 — CID 138566474

IUPAC4-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-[[2-hydroxyethyl(methyl)amino]methyl]benzaldehyde
SMILESCN(CCO)Cc1cc(-c2ccc(-c3cncc(NSc4ccc(F)cc4F)c3)s2)ccc1C=O
InChIInChI=1S/C26H23F2N3O2S2/c1-31(8-9-32)15-20-10-17(2-3-18(20)16-33)24-6-7-25(34-24)19-11-22(14-29-13-19)30-35-26-5-4-21(27)12-23(26)28/h2-7,10-14,16,30,32H,8-9,15H2,1H3
InChIKeyXXSQTVGNTQFILI-UHFFFAOYSA-N
MW511.62 g/mol
LogP6.11
Rot. Bonds10

About 4-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-[[2-hydroxyethyl(methyl)amino]methyl]benzaldehyde

4-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-[[2-hydroxyethyl(methyl)amino]methyl]benzaldehyde (PubChem CID 138566474) has the molecular formula C26H23F2N3O2S2 and a molecular weight of 511.62 g/mol. Its IUPAC name is 4-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-[[2-hydroxyethyl(methyl)amino]methyl]benzaldehyde.

Molecular Properties

Compound Name4-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-[[2-hydroxyethyl(methyl)amino]methyl]benzaldehyde
PubChem CID138566474
Molecular FormulaC26H23F2N3O2S2
Molecular Weight511.62 g/mol
Exact Mass511.12
IUPAC Name4-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-[[2-hydroxyethyl(methyl)amino]methyl]benzaldehyde
SMILESCN(CCO)Cc1cc(-c2ccc(-c3cncc(NSc4ccc(F)cc4F)c3)s2)ccc1C=O
InChIInChI=1S/C26H23F2N3O2S2/c1-31(8-9-32)15-20-10-17(2-3-18(20)16-33)24-6-7-25(34-24)19-11-22(14-29-13-19)30-35-26-5-4-21(27)12-23(26)28/h2-7,10-14,16,30,32H,8-9,15H2,1H3
InChIKeyXXSQTVGNTQFILI-UHFFFAOYSA-N
XLogP6.11
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-[[2-hydroxyethyl(methyl)amino]methyl]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,4-difluorophenyl)sulfanyl-5-[5-(1H-indol-5-yl)thiophen-2-yl]pyridin-3-amine
CID 138566321
5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2,3-dimethyl-3H-isoindol-1-one
CID 138566375
1-[1-butyl-5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]indol-3-yl]ethanone
CID 138566540
2-[(dimethylamino)methyl]-4-[5-[5-[[4-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)phenyl]sulfanylamino]-3-pyridinyl]thiophen-2-yl]benzaldehyde
CID 138566640
2-[(dimethylamino)methyl]-4-(5-methylthiophen-2-yl)benzaldehyde
CID 144576316
2-[(2-bromo-5-fluorophenyl)methyl-methylamino]ethanol
CID 62020447
[(2,4-difluorophenyl)methyl-methylamino]methanol
CID 115229150
(E)-3-[5-fluoro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 114230759
N-[(2,4-difluorophenyl)methyl]-N-methylformamide
CID 64990427
N-[(2,4-difluorophenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166392
5-[5-[5-[(3,4-dimethoxyphenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
CID 144576220
2-[methyl-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol
CID 70926396

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-[[2-hydroxyethyl(methyl)amino]methyl]benzaldehyde?
The IUPAC name of 4-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-[[2-hydroxyethyl(methyl)amino]methyl]benzaldehyde (CID 138566474) is 4-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-[[2-hydroxyethyl(methyl)amino]methyl]benzaldehyde.
What is the SMILES notation for 4-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-[[2-hydroxyethyl(methyl)amino]methyl]benzaldehyde?
The canonical SMILES for 4-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-[[2-hydroxyethyl(methyl)amino]methyl]benzaldehyde is CN(CCO)Cc1cc(-c2ccc(-c3cncc(NSc4ccc(F)cc4F)c3)s2)ccc1C=O.
What is the InChIKey of 4-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-[[2-hydroxyethyl(methyl)amino]methyl]benzaldehyde?
The InChIKey is XXSQTVGNTQFILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O2S2/c1-31(8-9-32)15-20-10-17(2-3-18(20)16-33)24-6-7-25(34-24)19-11-22(14-29-13-19)30-35-26-5-4-21(27)12-23(26)28/h2-7,10-14,16,30,32H,8-9,15H2,1H3.
What are the key properties of 4-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-[[2-hydroxyethyl(methyl)amino]methyl]benzaldehyde?
4-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-[[2-hydroxyethyl(methyl)amino]methyl]benzaldehyde has a molecular weight of 511.62 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-[[2-hydroxyethyl(methyl)amino]methyl]benzaldehyde is sourced from PubChem (CID 138566474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).