N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

C26H26N4O3S — CID 55505752

IUPACN-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCC(=O)Nc1cccc(C(C)N(Cc2ccccc2)C(=O)CCn2cnc3sccc3c2=O)c1
InChIInChI=1S/C26H26N4O3S/c1-18(21-9-6-10-22(15-21)28-19(2)31)30(16-20-7-4-3-5-8-20)24(32)11-13-29-17-27-25-23(26(29)33)12-14-34-25/h3-10,12,14-15,17-18H,11,13,16H2,1-2H3,(H,28,31)
InChIKeyVWCFLHAADHBCJL-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.60
Rot. Bonds8

About N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 55505752) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID55505752
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC NameN-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCC(=O)Nc1cccc(C(C)N(Cc2ccccc2)C(=O)CCn2cnc3sccc3c2=O)c1
InChIInChI=1S/C26H26N4O3S/c1-18(21-9-6-10-22(15-21)28-19(2)31)30(16-20-7-4-3-5-8-20)24(32)11-13-29-17-27-25-23(26(29)33)12-14-34-25/h3-10,12,14-15,17-18H,11,13,16H2,1-2H3,(H,28,31)
InChIKeyVWCFLHAADHBCJL-UHFFFAOYSA-N
XLogP4.60
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[1-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]ethyl]phenyl]benzamide
CID 24647786
3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl-propan-2-ylamino]propanoic acid
CID 119207447
N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-methylbutanamide
CID 55505497
N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-4-(5-phenyl-1,3-oxazol-2-yl)butanamide
CID 43078079
N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 16611716
4-methyl-N-[3-[[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]benzamide
CID 55899658
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)propanamide
CID 51309703
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 43039485
N-methyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(1-phenylethyl)acetamide
CID 46819114
N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propanamide
CID 55668527
N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 134004002
N-(1-aminopropan-2-yl)-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide;hydrochloride
CID 119584978

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 55505752) is N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is CC(=O)Nc1cccc(C(C)N(Cc2ccccc2)C(=O)CCn2cnc3sccc3c2=O)c1.
What is the InChIKey of N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is VWCFLHAADHBCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-18(21-9-6-10-22(15-21)28-19(2)31)30(16-20-7-4-3-5-8-20)24(32)11-13-29-17-27-25-23(26(29)33)12-14-34-25/h3-10,12,14-15,17-18H,11,13,16H2,1-2H3,(H,28,31).
What are the key properties of N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 474.59 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 55505752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).