N-[2-(6-aminopurin-9-yl)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide

C20H19N7O2S2 — CID 146146001

IUPACN-[2-(6-aminopurin-9-yl)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide
SMILESNc1ncnc2c1ncn2CCNC(=O)c1ccc(NC(=O)CSc2cccs2)cc1
InChIInChI=1S/C20H19N7O2S2/c21-18-17-19(24-11-23-18)27(12-25-17)8-7-22-20(29)13-3-5-14(6-4-13)26-15(28)10-31-16-2-1-9-30-16/h1-6,9,11-12H,7-8,10H2,(H,22,29)(H,26,28)(H2,21,23,24)
InChIKeyHYAVTHMJAHITPK-UHFFFAOYSA-N
MW453.55 g/mol
LogP2.63
Rot. Bonds8

About N-[2-(6-aminopurin-9-yl)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide

N-[2-(6-aminopurin-9-yl)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide (PubChem CID 146146001) has the molecular formula C20H19N7O2S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[2-(6-aminopurin-9-yl)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide.

Molecular Properties

Compound NameN-[2-(6-aminopurin-9-yl)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide
PubChem CID146146001
Molecular FormulaC20H19N7O2S2
Molecular Weight453.55 g/mol
Exact Mass453.10
IUPAC NameN-[2-(6-aminopurin-9-yl)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide
SMILESNc1ncnc2c1ncn2CCNC(=O)c1ccc(NC(=O)CSc2cccs2)cc1
InChIInChI=1S/C20H19N7O2S2/c21-18-17-19(24-11-23-18)27(12-25-17)8-7-22-20(29)13-3-5-14(6-4-13)26-15(28)10-31-16-2-1-9-30-16/h1-6,9,11-12H,7-8,10H2,(H,22,29)(H,26,28)(H2,21,23,24)
InChIKeyHYAVTHMJAHITPK-UHFFFAOYSA-N
XLogP2.63
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-(methylamino)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide;hydrochloride
CID 119500918
N-(2-amino-2-ethylbutyl)-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide
CID 119640623
4-[3-(6-aminopurin-9-yl)propanoylamino]-N-[4-[[4-[[4-[3-(6-aminopurin-9-yl)propanoylamino]benzoyl]amino]phenyl]iminomethyl]phenyl]benzamide
CID 167011162
2-(6-aminopurin-9-yl)-N-(4-bromophenyl)acetamide
CID 62664724
N-(1-amino-2,3-dimethylbutan-2-yl)-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide
CID 119606296
N-(4-bromophenyl)-2-thiophen-2-ylsulfanylacetamide
CID 3334524
N-(4-ethylphenyl)-2-thiophen-2-ylsulfanylacetamide
CID 23803925
N-(2-aminoethyl)-3-(6-aminopurin-9-yl)propanamide
CID 2755806
N-[4-amino-3-(trifluoromethyl)phenyl]-2-thiophen-2-ylsulfanylacetamide
CID 29295581
4-[4-(6-aminopurin-9-yl)butanoylamino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide
CID 11597103
3-(6-aminopurin-9-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 146107577
4-(6-aminopurin-9-yl)-N-methylbutanamide
CID 63891255

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-aminopurin-9-yl)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide?
The IUPAC name of N-[2-(6-aminopurin-9-yl)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide (CID 146146001) is N-[2-(6-aminopurin-9-yl)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide.
What is the SMILES notation for N-[2-(6-aminopurin-9-yl)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide?
The canonical SMILES for N-[2-(6-aminopurin-9-yl)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide is Nc1ncnc2c1ncn2CCNC(=O)c1ccc(NC(=O)CSc2cccs2)cc1.
What is the InChIKey of N-[2-(6-aminopurin-9-yl)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide?
The InChIKey is HYAVTHMJAHITPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O2S2/c21-18-17-19(24-11-23-18)27(12-25-17)8-7-22-20(29)13-3-5-14(6-4-13)26-15(28)10-31-16-2-1-9-30-16/h1-6,9,11-12H,7-8,10H2,(H,22,29)(H,26,28)(H2,21,23,24).
What are the key properties of N-[2-(6-aminopurin-9-yl)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide?
N-[2-(6-aminopurin-9-yl)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide has a molecular weight of 453.55 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-aminopurin-9-yl)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide is sourced from PubChem (CID 146146001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).