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

C26H26N4O4S — CID 22333912

IUPAC4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)butanamide
SMILESCc1sc2ncn(CC(=O)NCCCC(=O)Nc3ccc(Oc4ccccc4)cc3)c(=O)c2c1C
InChIInChI=1S/C26H26N4O4S/c1-17-18(2)35-25-24(17)26(33)30(16-28-25)15-23(32)27-14-6-9-22(31)29-19-10-12-21(13-11-19)34-20-7-4-3-5-8-20/h3-5,7-8,10-13,16H,6,9,14-15H2,1-2H3,(H,27,32)(H,29,31)
InChIKeyIVQXAXPGHVMICZ-UHFFFAOYSA-N
MW490.59 g/mol
LogP4.40
Rot. Bonds9

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

4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)butanamide (PubChem CID 22333912) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)butanamide.

Molecular Properties

Compound Name4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)butanamide
PubChem CID22333912
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)butanamide
SMILESCc1sc2ncn(CC(=O)NCCCC(=O)Nc3ccc(Oc4ccccc4)cc3)c(=O)c2c1C
InChIInChI=1S/C26H26N4O4S/c1-17-18(2)35-25-24(17)26(33)30(16-28-25)15-23(32)27-14-6-9-22(31)29-19-10-12-21(13-11-19)34-20-7-4-3-5-8-20/h3-5,7-8,10-13,16H,6,9,14-15H2,1-2H3,(H,27,32)(H,29,31)
InChIKeyIVQXAXPGHVMICZ-UHFFFAOYSA-N
XLogP4.40
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-propan-2-ylphenyl)butanamide
CID 22333946
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
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenyldiazenylphenyl)acetamide
CID 7629831
2-phenylethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 44639500
N-[(E)-benzylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6871033
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
3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxo-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 6617397
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(1-phenylethoxy)propyl]propanamide
CID 46536850

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-phenoxyphenyl)butanamide?
The IUPAC name of 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)butanamide (CID 22333912) is 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)butanamide.
What is the SMILES notation for 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)butanamide?
The canonical SMILES for 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)butanamide is Cc1sc2ncn(CC(=O)NCCCC(=O)Nc3ccc(Oc4ccccc4)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-phenoxyphenyl)butanamide?
The InChIKey is IVQXAXPGHVMICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-17-18(2)35-25-24(17)26(33)30(16-28-25)15-23(32)27-14-6-9-22(31)29-19-10-12-21(13-11-19)34-20-7-4-3-5-8-20/h3-5,7-8,10-13,16H,6,9,14-15H2,1-2H3,(H,27,32)(H,29,31).
What are the key properties of 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)butanamide?
4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)butanamide has a molecular weight of 490.59 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-phenoxyphenyl)butanamide is sourced from PubChem (CID 22333912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).