2-methyl-N-[4-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]phenyl]propanamide

C26H26N4O3S — CID 46669196

IUPAC2-methyl-N-[4-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]phenyl]propanamide
SMILESCc1ccc(-c2csc3ncn(CCC(=O)Nc4ccc(NC(=O)C(C)C)cc4)c(=O)c23)cc1
InChIInChI=1S/C26H26N4O3S/c1-16(2)24(32)29-20-10-8-19(9-11-20)28-22(31)12-13-30-15-27-25-23(26(30)33)21(14-34-25)18-6-4-17(3)5-7-18/h4-11,14-16H,12-13H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyDTLCMSAETIJDND-UHFFFAOYSA-N
MW474.59 g/mol
LogP5.06
Rot. Bonds7

About 2-methyl-N-[4-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]phenyl]propanamide

2-methyl-N-[4-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]phenyl]propanamide (PubChem CID 46669196) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 2-methyl-N-[4-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]phenyl]propanamide
PubChem CID46669196
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name2-methyl-N-[4-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]phenyl]propanamide
SMILESCc1ccc(-c2csc3ncn(CCC(=O)Nc4ccc(NC(=O)C(C)C)cc4)c(=O)c23)cc1
InChIInChI=1S/C26H26N4O3S/c1-16(2)24(32)29-20-10-8-19(9-11-20)28-22(31)12-13-30-15-27-25-23(26(30)33)21(14-34-25)18-6-4-17(3)5-7-18/h4-11,14-16H,12-13H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyDTLCMSAETIJDND-UHFFFAOYSA-N
XLogP5.06
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(difluoromethoxy)phenyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 34273952
N-(4-ethylsulfonylphenyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 30179912
N-methyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 51274519
3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[3-(propanoylamino)phenyl]propanamide
CID 46568392
N-ethyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 17452209
N-(3-methoxyphenyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 25489340
3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-prop-2-enylpropanamide
CID 27007435
N-(3-aminobutyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 119499343
N-(3-hydroxy-2-pyridinyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 30162425
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 55907149
N-(4-methylphenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 4081823
N-cycloheptyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27646902

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[4-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]phenyl]propanamide (CID 46669196) is 2-methyl-N-[4-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[4-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[4-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]phenyl]propanamide is Cc1ccc(-c2csc3ncn(CCC(=O)Nc4ccc(NC(=O)C(C)C)cc4)c(=O)c23)cc1.
What is the InChIKey of 2-methyl-N-[4-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]phenyl]propanamide?
The InChIKey is DTLCMSAETIJDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-16(2)24(32)29-20-10-8-19(9-11-20)28-22(31)12-13-30-15-27-25-23(26(30)33)21(14-34-25)18-6-4-17(3)5-7-18/h4-11,14-16H,12-13H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of 2-methyl-N-[4-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]phenyl]propanamide?
2-methyl-N-[4-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]phenyl]propanamide has a molecular weight of 474.59 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]phenyl]propanamide is sourced from PubChem (CID 46669196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).