2-chloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide

C21H17ClN4OS — CID 46443926

IUPAC2-chloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide
SMILESO=C(NCCNc1ncnc2scc(-c3ccccc3)c12)c1ccccc1Cl
InChIInChI=1S/C21H17ClN4OS/c22-17-9-5-4-8-15(17)20(27)24-11-10-23-19-18-16(14-6-2-1-3-7-14)12-28-21(18)26-13-25-19/h1-9,12-13H,10-11H2,(H,24,27)(H,23,25,26)
InChIKeyDBJFIMAKAYGPKU-UHFFFAOYSA-N
MW408.91 g/mol
LogP4.85
Rot. Bonds6

About 2-chloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide

2-chloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide (PubChem CID 46443926) has the molecular formula C21H17ClN4OS and a molecular weight of 408.91 g/mol. Its IUPAC name is 2-chloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide
PubChem CID46443926
Molecular FormulaC21H17ClN4OS
Molecular Weight408.91 g/mol
Exact Mass408.08
IUPAC Name2-chloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide
SMILESO=C(NCCNc1ncnc2scc(-c3ccccc3)c12)c1ccccc1Cl
InChIInChI=1S/C21H17ClN4OS/c22-17-9-5-4-8-15(17)20(27)24-11-10-23-19-18-16(14-6-2-1-3-7-14)12-28-21(18)26-13-25-19/h1-9,12-13H,10-11H2,(H,24,27)(H,23,25,26)
InChIKeyDBJFIMAKAYGPKU-UHFFFAOYSA-N
XLogP4.85
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethylamino]but-2-enoic acid
CID 2796110
methyl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate
CID 4963724
5-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol
CID 28849745
N-[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 2527358
1-[4-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]piperazin-1-yl]ethanone
CID 60503068
N'-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,3-diamine
CID 28850288
5-phenyl-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine
CID 3151763
N'-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine
CID 28505096
2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 4076019
5-(4-methylphenyl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine
CID 705842
4-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 2424566
5-phenyl-N-(2,4,6-trichlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 110659879

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide (CID 46443926) is 2-chloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide is O=C(NCCNc1ncnc2scc(-c3ccccc3)c12)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide?
The InChIKey is DBJFIMAKAYGPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4OS/c22-17-9-5-4-8-15(17)20(27)24-11-10-23-19-18-16(14-6-2-1-3-7-14)12-28-21(18)26-13-25-19/h1-9,12-13H,10-11H2,(H,24,27)(H,23,25,26).
What are the key properties of 2-chloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide?
2-chloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide has a molecular weight of 408.91 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide is sourced from PubChem (CID 46443926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).