2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide

C24H25N3O2S3 — CID 46825247

IUPAC2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
SMILESCCn1c(SCC(=O)NC(c2ccc(C)cc2)c2cccs2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C24H25N3O2S3/c1-5-27-23(29)20-15(3)16(4)32-22(20)26-24(27)31-13-19(28)25-21(18-7-6-12-30-18)17-10-8-14(2)9-11-17/h6-12,21H,5,13H2,1-4H3,(H,25,28)
InChIKeyROIYJCGYRASFES-UHFFFAOYSA-N
MW483.68 g/mol
LogP5.46
Rot. Bonds7

About 2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide

2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide (PubChem CID 46825247) has the molecular formula C24H25N3O2S3 and a molecular weight of 483.68 g/mol. Its IUPAC name is 2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide.

Molecular Properties

Compound Name2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
PubChem CID46825247
Molecular FormulaC24H25N3O2S3
Molecular Weight483.68 g/mol
Exact Mass483.11
IUPAC Name2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
SMILESCCn1c(SCC(=O)NC(c2ccc(C)cc2)c2cccs2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C24H25N3O2S3/c1-5-27-23(29)20-15(3)16(4)32-22(20)26-24(27)31-13-19(28)25-21(18-7-6-12-30-18)17-10-8-14(2)9-11-17/h6-12,21H,5,13H2,1-4H3,(H,25,28)
InChIKeyROIYJCGYRASFES-UHFFFAOYSA-N
XLogP5.46
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.68
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 46824508
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2492013
N-[(2R)-butan-2-yl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2491812
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 42980283
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-heptan-2-ylacetamide
CID 78682808
2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 2659769
3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 2064169
N-(4-acetylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 1206737
2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 2586603
N-(2-benzylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 41032920
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylpropylcarbamoyl)acetamide
CID 2491923
3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 84602918

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide?
The IUPAC name of 2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide (CID 46825247) is 2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide.
What is the SMILES notation for 2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide?
The canonical SMILES for 2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide is CCn1c(SCC(=O)NC(c2ccc(C)cc2)c2cccs2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide?
The InChIKey is ROIYJCGYRASFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S3/c1-5-27-23(29)20-15(3)16(4)32-22(20)26-24(27)31-13-19(28)25-21(18-7-6-12-30-18)17-10-8-14(2)9-11-17/h6-12,21H,5,13H2,1-4H3,(H,25,28).
What are the key properties of 2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide?
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide has a molecular weight of 483.68 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide is sourced from PubChem (CID 46825247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).