N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

C26H26N4O2S — CID 41194119

IUPACN-[(3S)-1-benzylpyrrolidin-3-yl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCc1ccc(-c2csc3ncn(CC(=O)N[C@H]4CCN(Cc5ccccc5)C4)c(=O)c23)cc1
InChIInChI=1S/C26H26N4O2S/c1-18-7-9-20(10-8-18)22-16-33-25-24(22)26(32)30(17-27-25)15-23(31)28-21-11-12-29(14-21)13-19-5-3-2-4-6-19/h2-10,16-17,21H,11-15H2,1H3,(H,28,31)/t21-/m0/s1
InChIKeyGIEDVRLOZAPHAE-NRFANRHFSA-N
MW458.59 g/mol
LogP3.82
Rot. Bonds6

About N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 41194119) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-benzylpyrrolidin-3-yl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID41194119
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC NameN-[(3S)-1-benzylpyrrolidin-3-yl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCc1ccc(-c2csc3ncn(CC(=O)N[C@H]4CCN(Cc5ccccc5)C4)c(=O)c23)cc1
InChIInChI=1S/C26H26N4O2S/c1-18-7-9-20(10-8-18)22-16-33-25-24(22)26(32)30(17-27-25)15-23(31)28-21-11-12-29(14-21)13-19-5-3-2-4-6-19/h2-10,16-17,21H,11-15H2,1H3,(H,28,31)/t21-/m0/s1
InChIKeyGIEDVRLOZAPHAE-NRFANRHFSA-N
XLogP3.82
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cycloheptyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7875432
N-benzyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7672416
2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-cyclopropylacetamide
CID 9354159
3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 27007635
2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-cyclohexylacetamide
CID 40823932
N-cycloheptyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27646902
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylpropyl)acetamide
CID 7710257
N-(2-fluorophenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7697053
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 7629205
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-naphthalen-1-ylacetamide
CID 992980
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 9488591
N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 25495928

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (CID 41194119) is N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is Cc1ccc(-c2csc3ncn(CC(=O)N[C@H]4CCN(Cc5ccccc5)C4)c(=O)c23)cc1.
What is the InChIKey of N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is GIEDVRLOZAPHAE-NRFANRHFSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-18-7-9-20(10-8-18)22-16-33-25-24(22)26(32)30(17-27-25)15-23(31)28-21-11-12-29(14-21)13-19-5-3-2-4-6-19/h2-10,16-17,21H,11-15H2,1H3,(H,28,31)/t21-/m0/s1.
What are the key properties of N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 458.59 g/mol, XLogP of 3.82, 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]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 41194119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).