2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(Z)-1-sulfanylprop-1-enyl]phenyl]acetamide

C18H19N5O3S — CID 146549650

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(Z)-1-sulfanylprop-1-enyl]phenyl]acetamide
SMILESC/C=C(\S)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H19N5O3S/c1-4-13(27)11-5-7-12(8-6-11)20-14(24)9-23-10-19-16-15(23)17(25)22(3)18(26)21(16)2/h4-8,10,27H,9H2,1-3H3,(H,20,24)/b13-4-
InChIKeyVRFIASXNSZKXBG-PQMHYQBVSA-N
MW385.45 g/mol
LogP1.36
Rot. Bonds4

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(Z)-1-sulfanylprop-1-enyl]phenyl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(Z)-1-sulfanylprop-1-enyl]phenyl]acetamide (PubChem CID 146549650) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(Z)-1-sulfanylprop-1-enyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(Z)-1-sulfanylprop-1-enyl]phenyl]acetamide
PubChem CID146549650
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(Z)-1-sulfanylprop-1-enyl]phenyl]acetamide
SMILESC/C=C(\S)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H19N5O3S/c1-4-13(27)11-5-7-12(8-6-11)20-14(24)9-23-10-19-16-15(23)17(25)22(3)18(26)21(16)2/h4-8,10,27H,9H2,1-3H3,(H,20,24)/b13-4-
InChIKeyVRFIASXNSZKXBG-PQMHYQBVSA-N
XLogP1.36
TPSA90.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 1116268
4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 7856329
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 1150897
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,4-dimethylphenyl)acetamide
CID 775363
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide;yttrium
CID 88570004
N-(4-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 743810
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethynylphenyl)acetamide
CID 164524269
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 4678780
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,5-dimethylphenyl)acetamide
CID 718049
N-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]phenyl]-2-methylpropanamide
CID 40709965
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-3-ylphenyl)acetamide
CID 86764603
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;4-propan-2-ylaniline
CID 161447543

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(Z)-1-sulfanylprop-1-enyl]phenyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(Z)-1-sulfanylprop-1-enyl]phenyl]acetamide (CID 146549650) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(Z)-1-sulfanylprop-1-enyl]phenyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(Z)-1-sulfanylprop-1-enyl]phenyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(Z)-1-sulfanylprop-1-enyl]phenyl]acetamide is C/C=C(\S)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(Z)-1-sulfanylprop-1-enyl]phenyl]acetamide?
The InChIKey is VRFIASXNSZKXBG-PQMHYQBVSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-4-13(27)11-5-7-12(8-6-11)20-14(24)9-23-10-19-16-15(23)17(25)22(3)18(26)21(16)2/h4-8,10,27H,9H2,1-3H3,(H,20,24)/b13-4-.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(Z)-1-sulfanylprop-1-enyl]phenyl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(Z)-1-sulfanylprop-1-enyl]phenyl]acetamide has a molecular weight of 385.45 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(Z)-1-sulfanylprop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 146549650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).