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

C24H22N4O3S — CID 55899658

IUPAC4-methyl-N-[3-[[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(CNC(=O)CCn3cnc4sccc4c3=O)c2)cc1
InChIInChI=1S/C24H22N4O3S/c1-16-5-7-18(8-6-16)22(30)27-19-4-2-3-17(13-19)14-25-21(29)9-11-28-15-26-23-20(24(28)31)10-12-32-23/h2-8,10,12-13,15H,9,11,14H2,1H3,(H,25,29)(H,27,30)
InChIKeyMARARFLUTWGTFC-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.73
Rot. Bonds7

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

4-methyl-N-[3-[[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]benzamide (PubChem CID 55899658) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-methyl-N-[3-[[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-[[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]benzamide
PubChem CID55899658
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name4-methyl-N-[3-[[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(CNC(=O)CCn3cnc4sccc4c3=O)c2)cc1
InChIInChI=1S/C24H22N4O3S/c1-16-5-7-18(8-6-16)22(30)27-19-4-2-3-17(13-19)14-25-21(29)9-11-28-15-26-23-20(24(28)31)10-12-32-23/h2-8,10,12-13,15H,9,11,14H2,1H3,(H,25,29)(H,27,30)
InChIKeyMARARFLUTWGTFC-UHFFFAOYSA-N
XLogP3.73
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-chlorophenyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 26014591
3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 24592722
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide
CID 47137735
N-[2-(3-fluorophenyl)ethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 25487216
N-(3-methoxy-1-methylpyrazol-5-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 154781264
ethyl 4-[[3-[(4-methylbenzoyl)amino]phenyl]methylamino]-4-oxobutanoate
CID 51121587
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide
CID 46419795
N-[3-[[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 55864436
N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 55505752
N-(5-methyl-1,3-thiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 51310536
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethyl-3-pyridinyl)propanamide
CID 78859797
2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(sulfamoylmethyl)phenyl]acetamide
CID 166205260

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]benzamide?
The IUPAC name of 4-methyl-N-[3-[[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]benzamide (CID 55899658) is 4-methyl-N-[3-[[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]benzamide.
What is the SMILES notation for 4-methyl-N-[3-[[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]benzamide?
The canonical SMILES for 4-methyl-N-[3-[[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(CNC(=O)CCn3cnc4sccc4c3=O)c2)cc1.
What is the InChIKey of 4-methyl-N-[3-[[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]benzamide?
The InChIKey is MARARFLUTWGTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-16-5-7-18(8-6-16)22(30)27-19-4-2-3-17(13-19)14-25-21(29)9-11-28-15-26-23-20(24(28)31)10-12-32-23/h2-8,10,12-13,15H,9,11,14H2,1H3,(H,25,29)(H,27,30).
What are the key properties of 4-methyl-N-[3-[[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]benzamide?
4-methyl-N-[3-[[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]benzamide has a molecular weight of 446.53 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]benzamide is sourced from PubChem (CID 55899658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).