3-methyl-N-[4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide

C20H22N4O3S — CID 33030651

IUPAC3-methyl-N-[4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)CCn2cnc3sccc3c2=O)cc1
InChIInChI=1S/C20H22N4O3S/c1-13(2)11-18(26)23-15-5-3-14(4-6-15)22-17(25)7-9-24-12-21-19-16(20(24)27)8-10-28-19/h3-6,8,10,12-13H,7,9,11H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyMICDLFDNKHIIJK-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.47
Rot. Bonds7

About 3-methyl-N-[4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide

3-methyl-N-[4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide (PubChem CID 33030651) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 3-methyl-N-[4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide
PubChem CID33030651
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name3-methyl-N-[4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)CCn2cnc3sccc3c2=O)cc1
InChIInChI=1S/C20H22N4O3S/c1-13(2)11-18(26)23-15-5-3-14(4-6-15)22-17(25)7-9-24-12-21-19-16(20(24)27)8-10-28-19/h3-6,8,10,12-13H,7,9,11H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyMICDLFDNKHIIJK-UHFFFAOYSA-N
XLogP3.47
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 29493828
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CID 24594960
N-(5-methyl-1,3-thiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 51310536
3-methyl-N-[4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide
CID 46541554
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide
CID 47137735
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 43039485
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 119608766
N-[2-[di(propan-2-yl)amino]ethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 39467752
N-(3-methoxy-1-methylpyrazol-5-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 154781264
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethyl-3-pyridinyl)propanamide
CID 78859797
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)propanamide
CID 51309703
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-phenylsulfanylphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide?
The IUPAC name of 3-methyl-N-[4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide (CID 33030651) is 3-methyl-N-[4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide?
The canonical SMILES for 3-methyl-N-[4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide is CC(C)CC(=O)Nc1ccc(NC(=O)CCn2cnc3sccc3c2=O)cc1.
What is the InChIKey of 3-methyl-N-[4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide?
The InChIKey is MICDLFDNKHIIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-13(2)11-18(26)23-15-5-3-14(4-6-15)22-17(25)7-9-24-12-21-19-16(20(24)27)8-10-28-19/h3-6,8,10,12-13H,7,9,11H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 3-methyl-N-[4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide?
3-methyl-N-[4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide has a molecular weight of 398.49 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide is sourced from PubChem (CID 33030651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).