6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)ethyl]hexanamide

C21H25N3O3S — CID 22423579

IUPAC6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)ethyl]hexanamide
SMILESCc1ccc(CCNC(=O)CCCCCn2c(=O)[nH]c3ccsc3c2=O)cc1
InChIInChI=1S/C21H25N3O3S/c1-15-6-8-16(9-7-15)10-12-22-18(25)5-3-2-4-13-24-20(26)19-17(11-14-28-19)23-21(24)27/h6-9,11,14H,2-5,10,12-13H2,1H3,(H,22,25)(H,23,27)
InChIKeyWLTAVBDIHXCZLN-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.98
Rot. Bonds9

About 6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)ethyl]hexanamide

6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)ethyl]hexanamide (PubChem CID 22423579) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)ethyl]hexanamide.

Molecular Properties

Compound Name6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)ethyl]hexanamide
PubChem CID22423579
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)ethyl]hexanamide
SMILESCc1ccc(CCNC(=O)CCCCCn2c(=O)[nH]c3ccsc3c2=O)cc1
InChIInChI=1S/C21H25N3O3S/c1-15-6-8-16(9-7-15)10-12-22-18(25)5-3-2-4-13-24-20(26)19-17(11-14-28-19)23-21(24)27/h6-9,11,14H,2-5,10,12-13H2,1H3,(H,22,25)(H,23,27)
InChIKeyWLTAVBDIHXCZLN-UHFFFAOYSA-N
XLogP2.98
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.98
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

5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide
CID 2135221
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide
CID 22422815
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
4-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-methylphenyl)ethyl]butanamide
CID 4103924
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
6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)hexanamide
CID 4191578
3-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 16811812
N-[(2-chlorophenyl)methyl]-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide
CID 22422840
4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(4-fluorophenyl)butanamide
CID 4583348

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)ethyl]hexanamide?
The IUPAC name of 6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)ethyl]hexanamide (CID 22423579) is 6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)ethyl]hexanamide.
What is the SMILES notation for 6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)ethyl]hexanamide?
The canonical SMILES for 6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)ethyl]hexanamide is Cc1ccc(CCNC(=O)CCCCCn2c(=O)[nH]c3ccsc3c2=O)cc1.
What is the InChIKey of 6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)ethyl]hexanamide?
The InChIKey is WLTAVBDIHXCZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-15-6-8-16(9-7-15)10-12-22-18(25)5-3-2-4-13-24-20(26)19-17(11-14-28-19)23-21(24)27/h6-9,11,14H,2-5,10,12-13H2,1H3,(H,22,25)(H,23,27).
What are the key properties of 6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)ethyl]hexanamide?
6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)ethyl]hexanamide has a molecular weight of 399.52 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)ethyl]hexanamide is sourced from PubChem (CID 22423579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).