5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide

C19H21N3O3S — CID 2135221

IUPAC5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide
SMILESCc1ccc(CNC(=O)CCCCn2c(=O)[nH]c3ccsc3c2=O)cc1
InChIInChI=1S/C19H21N3O3S/c1-13-5-7-14(8-6-13)12-20-16(23)4-2-3-10-22-18(24)17-15(9-11-26-17)21-19(22)25/h5-9,11H,2-4,10,12H2,1H3,(H,20,23)(H,21,25)
InChIKeyJHTZQBULGUQJKZ-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.55
Rot. Bonds7

About 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide

5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide (PubChem CID 2135221) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide.

Molecular Properties

Compound Name5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide
PubChem CID2135221
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide
SMILESCc1ccc(CNC(=O)CCCCn2c(=O)[nH]c3ccsc3c2=O)cc1
InChIInChI=1S/C19H21N3O3S/c1-13-5-7-14(8-6-13)12-20-16(23)4-2-3-10-22-18(24)17-15(9-11-26-17)21-19(22)25/h5-9,11H,2-4,10,12H2,1H3,(H,20,23)(H,21,25)
InChIKeyJHTZQBULGUQJKZ-UHFFFAOYSA-N
XLogP2.55
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)ethyl]hexanamide
CID 22423579
6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)hexanamide
CID 4191578
3-[2-(4-methylphenyl)ethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 56771750
4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-methoxyethyl)butanamide
CID 15987974
N-[(2-chlorophenyl)methyl]-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide
CID 22422840
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide
CID 22422815
4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]butanamide
CID 15988164
5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-phenylpentanamide
CID 22422855
6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-ethylhexyl)hexanamide
CID 15987960
ethyl 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)pentanoate
CID 22449763
4-[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 15992023
4-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 22428126

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide?
The IUPAC name of 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide (CID 2135221) is 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide.
What is the SMILES notation for 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide?
The canonical SMILES for 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide is Cc1ccc(CNC(=O)CCCCn2c(=O)[nH]c3ccsc3c2=O)cc1.
What is the InChIKey of 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide?
The InChIKey is JHTZQBULGUQJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-13-5-7-14(8-6-13)12-20-16(23)4-2-3-10-22-18(24)17-15(9-11-26-17)21-19(22)25/h5-9,11H,2-4,10,12H2,1H3,(H,20,23)(H,21,25).
What are the key properties of 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide?
5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide has a molecular weight of 371.46 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide is sourced from PubChem (CID 2135221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).