2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C20H21N3O3S2 — CID 23410664

IUPAC2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(-c2csc3nc(SCC(=O)NCC4CCCO4)[nH]c(=O)c23)cc1
InChIInChI=1S/C20H21N3O3S2/c1-12-4-6-13(7-5-12)15-10-27-19-17(15)18(25)22-20(23-19)28-11-16(24)21-9-14-3-2-8-26-14/h4-7,10,14H,2-3,8-9,11H2,1H3,(H,21,24)(H,22,23,25)
InChIKeyNBZPWTSELKJAID-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.35
Rot. Bonds6

About 2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 23410664) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID23410664
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(-c2csc3nc(SCC(=O)NCC4CCCO4)[nH]c(=O)c23)cc1
InChIInChI=1S/C20H21N3O3S2/c1-12-4-6-13(7-5-12)15-10-27-19-17(15)18(25)22-20(23-19)28-11-16(24)21-9-14-3-2-8-26-14/h4-7,10,14H,2-3,8-9,11H2,1H3,(H,21,24)(H,22,23,25)
InChIKeyNBZPWTSELKJAID-UHFFFAOYSA-N
XLogP3.35
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1304000
N-butyl-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2075679
N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135900554
2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1411934
N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 41073544
N-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1411923
2-[5-(4-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3565261
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2075677
N-(oxolan-2-ylmethyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135547329
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1281723
2-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 5056915
N-benzyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2301911

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 23410664) is 2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is Cc1ccc(-c2csc3nc(SCC(=O)NCC4CCCO4)[nH]c(=O)c23)cc1.
What is the InChIKey of 2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is NBZPWTSELKJAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-12-4-6-13(7-5-12)15-10-27-19-17(15)18(25)22-20(23-19)28-11-16(24)21-9-14-3-2-8-26-14/h4-7,10,14H,2-3,8-9,11H2,1H3,(H,21,24)(H,22,23,25).
What are the key properties of 2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 415.54 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 23410664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).