N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

C21H22FN3O2S — CID 51951535

IUPACN-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESO=C(CCn1cnc2sccc2c1=O)N[C@H](c1ccc(F)cc1)C1CCCC1
InChIInChI=1S/C21H22FN3O2S/c22-16-7-5-15(6-8-16)19(14-3-1-2-4-14)24-18(26)9-11-25-13-23-20-17(21(25)27)10-12-28-20/h5-8,10,12-14,19H,1-4,9,11H2,(H,24,26)/t19-/m0/s1
InChIKeyFNTFQKXRIYIEBT-IBGZPJMESA-N
MW399.49 g/mol
LogP4.03
Rot. Bonds6

About N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 51951535) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID51951535
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC NameN-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESO=C(CCn1cnc2sccc2c1=O)N[C@H](c1ccc(F)cc1)C1CCCC1
InChIInChI=1S/C21H22FN3O2S/c22-16-7-5-15(6-8-16)19(14-3-1-2-4-14)24-18(26)9-11-25-13-23-20-17(21(25)27)10-12-28-20/h5-8,10,12-14,19H,1-4,9,11H2,(H,24,26)/t19-/m0/s1
InChIKeyFNTFQKXRIYIEBT-IBGZPJMESA-N
XLogP4.03
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-4-(4-oxoquinazolin-3-yl)butanamide
CID 51951513
N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 35249585
N-[2-(aminomethyl)cyclohexyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide;hydrochloride
CID 119612266
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(piperidin-3-ylmethyl)propanamide;hydrochloride
CID 119464279
N-[(3-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 111460304
N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 94115436
N-[[(3S)-oxan-3-yl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 94632810
N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 94612179
3-[3-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 36514515
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide
CID 47137735
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)propanamide
CID 51309703
(2S)-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid
CID 120614267

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 51951535) is N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is O=C(CCn1cnc2sccc2c1=O)N[C@H](c1ccc(F)cc1)C1CCCC1.
What is the InChIKey of N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is FNTFQKXRIYIEBT-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22FN3O2S/c22-16-7-5-15(6-8-16)19(14-3-1-2-4-14)24-18(26)9-11-25-13-23-20-17(21(25)27)10-12-28-20/h5-8,10,12-14,19H,1-4,9,11H2,(H,24,26)/t19-/m0/s1.
What are the key properties of N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 399.49 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 51951535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).