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

C16H19N5O3S — CID 55688518

IUPAC4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(thiophen-3-ylmethyl)butanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)NCc2ccsc2)n(C)c1=O
InChIInChI=1S/C16H19N5O3S/c1-19-14-13(15(23)20(2)16(19)24)21(10-18-14)6-3-4-12(22)17-8-11-5-7-25-9-11/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,17,22)
InChIKeyMJZPRVSHYHVLFA-UHFFFAOYSA-N
MW361.43 g/mol
LogP0.59
Rot. Bonds6

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

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(thiophen-3-ylmethyl)butanamide (PubChem CID 55688518) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(thiophen-3-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(thiophen-3-ylmethyl)butanamide
PubChem CID55688518
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(thiophen-3-ylmethyl)butanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)NCc2ccsc2)n(C)c1=O
InChIInChI=1S/C16H19N5O3S/c1-19-14-13(15(23)20(2)16(19)24)21(10-18-14)6-3-4-12(22)17-8-11-5-7-25-9-11/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,17,22)
InChIKeyMJZPRVSHYHVLFA-UHFFFAOYSA-N
XLogP0.59
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 50.59
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-thiophen-3-ylphenyl)butanamide
CID 86765042
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-naphthalen-1-ylbutanamide
CID 26087298
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 6494603
N-[(2,5-dimethoxyphenyl)methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 33103949
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)butanamide
CID 8762905
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]butanamide
CID 39600457
N-[2-(benzylsulfamoyl)ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55726478
2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide
CID 9399029
N-(3-butoxypropyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 37346021
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)butanamide
CID 51190399
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55978201

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(thiophen-3-ylmethyl)butanamide?
The IUPAC name of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(thiophen-3-ylmethyl)butanamide (CID 55688518) is 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(thiophen-3-ylmethyl)butanamide.
What is the SMILES notation for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(thiophen-3-ylmethyl)butanamide?
The canonical SMILES for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(thiophen-3-ylmethyl)butanamide is Cn1c(=O)c2c(ncn2CCCC(=O)NCc2ccsc2)n(C)c1=O.
What is the InChIKey of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(thiophen-3-ylmethyl)butanamide?
The InChIKey is MJZPRVSHYHVLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-19-14-13(15(23)20(2)16(19)24)21(10-18-14)6-3-4-12(22)17-8-11-5-7-25-9-11/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,17,22).
What are the key properties of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(thiophen-3-ylmethyl)butanamide?
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(thiophen-3-ylmethyl)butanamide has a molecular weight of 361.43 g/mol, XLogP of 0.59, 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-(thiophen-3-ylmethyl)butanamide is sourced from PubChem (CID 55688518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).