2-[(6-amino-2-methylsulfanyl-7H-purin-8-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide

C16H18N6O3S2 — CID 118724580

IUPAC2-[(6-amino-2-methylsulfanyl-7H-purin-8-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3nc(SC)nc(N)c3[nH]2)cc1OC
InChIInChI=1S/C16H18N6O3S2/c1-24-9-5-4-8(6-10(9)25-2)18-11(23)7-27-16-19-12-13(17)20-15(26-3)21-14(12)22-16/h4-6H,7H2,1-3H3,(H,18,23)(H3,17,19,20,21,22)
InChIKeySHJDPACRLGMLMN-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.40
Rot. Bonds7

About 2-[(6-amino-2-methylsulfanyl-7H-purin-8-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide

2-[(6-amino-2-methylsulfanyl-7H-purin-8-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 118724580) has the molecular formula C16H18N6O3S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[(6-amino-2-methylsulfanyl-7H-purin-8-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(6-amino-2-methylsulfanyl-7H-purin-8-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
PubChem CID118724580
Molecular FormulaC16H18N6O3S2
Molecular Weight406.49 g/mol
Exact Mass406.09
IUPAC Name2-[(6-amino-2-methylsulfanyl-7H-purin-8-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3nc(SC)nc(N)c3[nH]2)cc1OC
InChIInChI=1S/C16H18N6O3S2/c1-24-9-5-4-8(6-10(9)25-2)18-11(23)7-27-16-19-12-13(17)20-15(26-3)21-14(12)22-16/h4-6H,7H2,1-3H3,(H,18,23)(H3,17,19,20,21,22)
InChIKeySHJDPACRLGMLMN-UHFFFAOYSA-N
XLogP2.40
TPSA128.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-Benzo[1,3]dioxol-5-yl-2-(3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetamide
CID 586414
2-[(5-methoxy-1H-benzimidazol-2-yl)thio]acetamide
CID 606455
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 1399896
N-Benzo[1,3]dioxol-5-yl-2-(4,6-diamino-pyrimidin-2-ylsulfanyl)-acetamide
CID 2627302
2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 2042300
2-(1H-benzimidazol-2-ylthio)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2365088
2-[(6-chloro-3H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 3923762
2-[(5-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 1081701
2-[(5-Methoxy-1H-1,3-benzodiazol-2-YL)sulfanyl]-N-phenylacetamide
CID 2265051
N-(3,4-dimethoxyphenyl)-2-(3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 3260782
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[6-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide
CID 6738050
N-(3,4-dimethoxyphenyl)-2-({5-methoxy-3H-imidazo[4,5-b]pyridin-2-yl}sulfanyl)acetamide
CID 101891745

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-2-methylsulfanyl-7H-purin-8-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[(6-amino-2-methylsulfanyl-7H-purin-8-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (CID 118724580) is 2-[(6-amino-2-methylsulfanyl-7H-purin-8-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(6-amino-2-methylsulfanyl-7H-purin-8-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(6-amino-2-methylsulfanyl-7H-purin-8-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc3nc(SC)nc(N)c3[nH]2)cc1OC.
What is the InChIKey of 2-[(6-amino-2-methylsulfanyl-7H-purin-8-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is SHJDPACRLGMLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3S2/c1-24-9-5-4-8(6-10(9)25-2)18-11(23)7-27-16-19-12-13(17)20-15(26-3)21-14(12)22-16/h4-6H,7H2,1-3H3,(H,18,23)(H3,17,19,20,21,22).
What are the key properties of 2-[(6-amino-2-methylsulfanyl-7H-purin-8-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
2-[(6-amino-2-methylsulfanyl-7H-purin-8-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 406.49 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-2-methylsulfanyl-7H-purin-8-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 118724580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).