4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)butanamide

C21H21N5O3S — CID 86765042

IUPAC4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)butanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)Nc2ccc(-c3ccsc3)cc2)n(C)c1=O
InChIInChI=1S/C21H21N5O3S/c1-24-19-18(20(28)25(2)21(24)29)26(13-22-19)10-3-4-17(27)23-16-7-5-14(6-8-16)15-9-11-30-12-15/h5-9,11-13H,3-4,10H2,1-2H3,(H,23,27)
InChIKeyOCMLPFZZHBKPHP-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.58
Rot. Bonds6

About 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)butanamide

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)butanamide (PubChem CID 86765042) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)butanamide.

Molecular Properties

Compound Name4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)butanamide
PubChem CID86765042
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)butanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)Nc2ccc(-c3ccsc3)cc2)n(C)c1=O
InChIInChI=1S/C21H21N5O3S/c1-24-19-18(20(28)25(2)21(24)29)26(13-22-19)10-3-4-17(27)23-16-7-5-14(6-8-16)15-9-11-30-12-15/h5-9,11-13H,3-4,10H2,1-2H3,(H,23,27)
InChIKeyOCMLPFZZHBKPHP-UHFFFAOYSA-N
XLogP2.58
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide
CID 26995966
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(thiophen-3-ylmethyl)butanamide
CID 55688518
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55978201
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]butanamide
CID 55342907
(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide
CID 86763942
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)butanamide
CID 8762905
2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide
CID 9399029
N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723559
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide
CID 26087298
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]butanamide
CID 24657645
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide
CID 55510284
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)butanamide
CID 18775193

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)butanamide?
The IUPAC name of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)butanamide (CID 86765042) is 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)butanamide.
What is the SMILES notation for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)butanamide?
The canonical SMILES for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)butanamide is Cn1c(=O)c2c(ncn2CCCC(=O)Nc2ccc(-c3ccsc3)cc2)n(C)c1=O.
What is the InChIKey of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)butanamide?
The InChIKey is OCMLPFZZHBKPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-24-19-18(20(28)25(2)21(24)29)26(13-22-19)10-3-4-17(27)23-16-7-5-14(6-8-16)15-9-11-30-12-15/h5-9,11-13H,3-4,10H2,1-2H3,(H,23,27).
What are the key properties of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)butanamide?
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)butanamide has a molecular weight of 423.50 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)butanamide is sourced from PubChem (CID 86765042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).