N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

C20H22N4O2S — CID 25495928

IUPACN-[(3S)-1-benzylpyrrolidin-3-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESO=C(CCn1cnc2sccc2c1=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C20H22N4O2S/c25-18(7-10-24-14-21-19-17(20(24)26)8-11-27-19)22-16-6-9-23(13-16)12-15-4-2-1-3-5-15/h1-5,8,11,14,16H,6-7,9-10,12-13H2,(H,22,25)/t16-/m0/s1
InChIKeyZIGLYSAVDHSMSF-INIZCTEOSA-N
MW382.49 g/mol
LogP2.24
Rot. Bonds6

About N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 25495928) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[(3S)-1-benzylpyrrolidin-3-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID25495928
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-[(3S)-1-benzylpyrrolidin-3-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESO=C(CCn1cnc2sccc2c1=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C20H22N4O2S/c25-18(7-10-24-14-21-19-17(20(24)26)8-11-27-19)22-16-6-9-23(13-16)12-15-4-2-1-3-5-15/h1-5,8,11,14,16H,6-7,9-10,12-13H2,(H,22,25)/t16-/m0/s1
InChIKeyZIGLYSAVDHSMSF-INIZCTEOSA-N
XLogP2.24
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 46474109
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)propanamide
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CID 119612266
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N-(3-methylpiperidin-4-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide;hydrochloride
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N-[(3R)-1-benzylpyrrolidin-3-yl]-4-phenylbutanamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 25495928) is N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is O=C(CCn1cnc2sccc2c1=O)N[C@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is ZIGLYSAVDHSMSF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N4O2S/c25-18(7-10-24-14-21-19-17(20(24)26)8-11-27-19)22-16-6-9-23(13-16)12-15-4-2-1-3-5-15/h1-5,8,11,14,16H,6-7,9-10,12-13H2,(H,22,25)/t16-/m0/s1.
What are the key properties of N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 382.49 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 25495928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).