2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide

C20H23N4O2S+ — CID 9206351

IUPAC2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
SMILESO=C(Cn1cnc2sccc2c1=O)NCc1ccccc1C[NH+]1CCCC1
InChIInChI=1S/C20H22N4O2S/c25-18(13-24-14-22-19-17(20(24)26)7-10-27-19)21-11-15-5-1-2-6-16(15)12-23-8-3-4-9-23/h1-2,5-7,10,14H,3-4,8-9,11-13H2,(H,21,25)/p+1
InChIKeyRBFWJMAHLQRGTG-UHFFFAOYSA-O
MW383.50 g/mol
LogP0.95
Rot. Bonds6

About 2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide

2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 9206351) has the molecular formula C20H23N4O2S+ and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID9206351
Molecular FormulaC20H23N4O2S+
Molecular Weight383.50 g/mol
Exact Mass383.15
IUPAC Name2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
SMILESO=C(Cn1cnc2sccc2c1=O)NCc1ccccc1C[NH+]1CCCC1
InChIInChI=1S/C20H22N4O2S/c25-18(13-24-14-22-19-17(20(24)26)7-10-27-19)21-11-15-5-1-2-6-16(15)12-23-8-3-4-9-23/h1-2,5-7,10,14H,3-4,8-9,11-13H2,(H,21,25)/p+1
InChIKeyRBFWJMAHLQRGTG-UHFFFAOYSA-O
XLogP0.95
TPSA68.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-methoxyphenyl)methyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 27687387
N-[(2,6-difluorophenyl)methyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 75489789
N-[(1-hydroxycyclobutyl)methyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 115668775
N-butyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 9372669
2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 51339156
2-(1,3-dioxoisoindol-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8968889
N-(2-benzylphenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 8594263
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
CID 51314616
N-[(1R,2R)-2-hydroxycyclohexyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 104927943
N-[(3-hydroxycyclopentyl)methyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 103280683
N-(methylcarbamoyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 8594302
2-(4-oxoquinazolin-3-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8969226

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide (CID 9206351) is 2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide is O=C(Cn1cnc2sccc2c1=O)NCc1ccccc1C[NH+]1CCCC1.
What is the InChIKey of 2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is RBFWJMAHLQRGTG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N4O2S/c25-18(13-24-14-22-19-17(20(24)26)7-10-27-19)21-11-15-5-1-2-6-16(15)12-23-8-3-4-9-23/h1-2,5-7,10,14H,3-4,8-9,11-13H2,(H,21,25)/p+1.
What are the key properties of 2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 383.50 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 9206351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).