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

C17H17N3O3S — CID 2134636

IUPAC4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(4-methylphenyl)butanamide
SMILESCc1ccc(NC(=O)CCCn2c(=O)[nH]c3ccsc3c2=O)cc1
InChIInChI=1S/C17H17N3O3S/c1-11-4-6-12(7-5-11)18-14(21)3-2-9-20-16(22)15-13(8-10-24-15)19-17(20)23/h4-8,10H,2-3,9H2,1H3,(H,18,21)(H,19,23)
InChIKeyXKCFFXLOKBCFDA-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.48
Rot. Bonds5

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

4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(4-methylphenyl)butanamide (PubChem CID 2134636) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(4-methylphenyl)butanamide.

Molecular Properties

Compound Name4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(4-methylphenyl)butanamide
PubChem CID2134636
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(4-methylphenyl)butanamide
SMILESCc1ccc(NC(=O)CCCn2c(=O)[nH]c3ccsc3c2=O)cc1
InChIInChI=1S/C17H17N3O3S/c1-11-4-6-12(7-5-11)18-14(21)3-2-9-20-16(22)15-13(8-10-24-15)19-17(20)23/h4-8,10H,2-3,9H2,1H3,(H,18,21)(H,19,23)
InChIKeyXKCFFXLOKBCFDA-UHFFFAOYSA-N
XLogP2.48
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(4-methylphenyl)butanamide?
The IUPAC name of 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(4-methylphenyl)butanamide (CID 2134636) is 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(4-methylphenyl)butanamide.
What is the SMILES notation for 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(4-methylphenyl)butanamide?
The canonical SMILES for 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(4-methylphenyl)butanamide is Cc1ccc(NC(=O)CCCn2c(=O)[nH]c3ccsc3c2=O)cc1.
What is the InChIKey of 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(4-methylphenyl)butanamide?
The InChIKey is XKCFFXLOKBCFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-11-4-6-12(7-5-11)18-14(21)3-2-9-20-16(22)15-13(8-10-24-15)19-17(20)23/h4-8,10H,2-3,9H2,1H3,(H,18,21)(H,19,23).
What are the key properties of 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(4-methylphenyl)butanamide?
4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(4-methylphenyl)butanamide has a molecular weight of 343.41 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(4-methylphenyl)butanamide is sourced from PubChem (CID 2134636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).