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

C23H17F3N4O3S — CID 24592722

IUPAC3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(CCn1cnc2sccc2c1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H17F3N4O3S/c24-23(25,26)15-4-2-6-17(12-15)29-20(32)14-3-1-5-16(11-14)28-19(31)7-9-30-13-27-21-18(22(30)33)8-10-34-21/h1-6,8,10-13H,7,9H2,(H,28,31)(H,29,32)
InChIKeyVQZCMLRORFHOTP-UHFFFAOYSA-N
MW486.48 g/mol
LogP4.76
Rot. Bonds6

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

3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 24592722) has the molecular formula C23H17F3N4O3S and a molecular weight of 486.48 g/mol. Its IUPAC name is 3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID24592722
Molecular FormulaC23H17F3N4O3S
Molecular Weight486.48 g/mol
Exact Mass486.10
IUPAC Name3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(CCn1cnc2sccc2c1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H17F3N4O3S/c24-23(25,26)15-4-2-6-17(12-15)29-20(32)14-3-1-5-16(11-14)28-19(31)7-9-30-13-27-21-18(22(30)33)8-10-34-21/h1-6,8,10-13H,7,9H2,(H,28,31)(H,29,32)
InChIKeyVQZCMLRORFHOTP-UHFFFAOYSA-N
XLogP4.76
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide
CID 46419795
3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 55447993
N-[3-(oxolan-2-ylmethoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 46449165
3-methyl-N-[4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide
CID 33030651
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
3-(3-pyridin-2-ylpropanoylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 60601250
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide
CID 55976071
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 29493828
N-[4-(4-bromophenoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 24594960
3-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2366241
3-[3-(4-oxoquinazolin-3-yl)propanoylamino]-N-propylbenzamide
CID 55705897

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 24592722) is 3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(CCn1cnc2sccc2c1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VQZCMLRORFHOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O3S/c24-23(25,26)15-4-2-6-17(12-15)29-20(32)14-3-1-5-16(11-14)28-19(31)7-9-30-13-27-21-18(22(30)33)8-10-34-21/h1-6,8,10-13H,7,9H2,(H,28,31)(H,29,32).
What are the key properties of 3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 486.48 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 24592722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).