4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-propan-2-ylphenyl)butanamide

C23H28N4O3S — CID 22333946

IUPAC4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-propan-2-ylphenyl)butanamide
SMILESCc1sc2ncn(CC(=O)NCCCC(=O)Nc3ccc(C(C)C)cc3)c(=O)c2c1C
InChIInChI=1S/C23H28N4O3S/c1-14(2)17-7-9-18(10-8-17)26-19(28)6-5-11-24-20(29)12-27-13-25-22-21(23(27)30)15(3)16(4)31-22/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,24,29)(H,26,28)
InChIKeyXFNMTAXIKOSPSM-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.73
Rot. Bonds8

About 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-propan-2-ylphenyl)butanamide

4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-propan-2-ylphenyl)butanamide (PubChem CID 22333946) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-propan-2-ylphenyl)butanamide.

Molecular Properties

Compound Name4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-propan-2-ylphenyl)butanamide
PubChem CID22333946
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-propan-2-ylphenyl)butanamide
SMILESCc1sc2ncn(CC(=O)NCCCC(=O)Nc3ccc(C(C)C)cc3)c(=O)c2c1C
InChIInChI=1S/C23H28N4O3S/c1-14(2)17-7-9-18(10-8-17)26-19(28)6-5-11-24-20(29)12-27-13-25-22-21(23(27)30)15(3)16(4)31-22/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,24,29)(H,26,28)
InChIKeyXFNMTAXIKOSPSM-UHFFFAOYSA-N
XLogP3.73
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)butanamide
CID 22333912
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 5451861
4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 126478726
methyl 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate
CID 3358713
N-(3-methoxypropyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 126479780
2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 40913662
N-(2-aminoethyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 39161648
4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N,N-diethylbenzamide
CID 26899634
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 7104056
4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]butanamide
CID 22333950
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenyldiazenylphenyl)acetamide
CID 7629831
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 9370444

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-propan-2-ylphenyl)butanamide?
The IUPAC name of 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-propan-2-ylphenyl)butanamide (CID 22333946) is 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-propan-2-ylphenyl)butanamide.
What is the SMILES notation for 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-propan-2-ylphenyl)butanamide?
The canonical SMILES for 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-propan-2-ylphenyl)butanamide is Cc1sc2ncn(CC(=O)NCCCC(=O)Nc3ccc(C(C)C)cc3)c(=O)c2c1C.
What is the InChIKey of 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-propan-2-ylphenyl)butanamide?
The InChIKey is XFNMTAXIKOSPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-14(2)17-7-9-18(10-8-17)26-19(28)6-5-11-24-20(29)12-27-13-25-22-21(23(27)30)15(3)16(4)31-22/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,24,29)(H,26,28).
What are the key properties of 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-propan-2-ylphenyl)butanamide?
4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-propan-2-ylphenyl)butanamide has a molecular weight of 440.57 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-propan-2-ylphenyl)butanamide is sourced from PubChem (CID 22333946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).