2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide

C19H21N3O3S2 — CID 50926311

IUPAC2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSc1nc2ccsc2c(=O)n1-c1cc(C)ccc1C
InChIInChI=1S/C19H21N3O3S2/c1-12-4-5-13(2)15(10-12)22-18(24)17-14(6-9-26-17)21-19(22)27-11-16(23)20-7-8-25-3/h4-6,9-10H,7-8,11H2,1-3H3,(H,20,23)
InChIKeySDVDSSKDXSYZFO-UHFFFAOYSA-N
MW403.53 g/mol
LogP2.92
Rot. Bonds7

About 2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide

2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide (PubChem CID 50926311) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
PubChem CID50926311
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Name2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSc1nc2ccsc2c(=O)n1-c1cc(C)ccc1C
InChIInChI=1S/C19H21N3O3S2/c1-12-4-5-13(2)15(10-12)22-18(24)17-14(6-9-26-17)21-19(22)27-11-16(23)20-7-8-25-3/h4-6,9-10H,7-8,11H2,1-3H3,(H,20,23)
InChIKeySDVDSSKDXSYZFO-UHFFFAOYSA-N
XLogP2.92
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926291
N-(2,4-dimethylphenyl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926334
N-(3,4-dimethoxyphenyl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926348
2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 50926296
N-butyl-2-[3-(2-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926147
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2583905
N-(1,3-benzodioxol-5-yl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926361
N-(2,3-dihydro-1H-inden-1-yl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926387
N-(2-methoxyethyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588347
2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 46666436
2-[3-(2-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 50926188
2-[3-(2,3-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 50926415

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide (CID 50926311) is 2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide is COCCNC(=O)CSc1nc2ccsc2c(=O)n1-c1cc(C)ccc1C.
What is the InChIKey of 2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide?
The InChIKey is SDVDSSKDXSYZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-12-4-5-13(2)15(10-12)22-18(24)17-14(6-9-26-17)21-19(22)27-11-16(23)20-7-8-25-3/h4-6,9-10H,7-8,11H2,1-3H3,(H,20,23).
What are the key properties of 2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide?
2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide has a molecular weight of 403.53 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 50926311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).