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

C22H21N3O2S3 — CID 41297871

IUPAC2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1ccc(-c2csc3nc(SCC(=O)NCc4cccs4)n(C)c(=O)c23)cc1C
InChIInChI=1S/C22H21N3O2S3/c1-13-6-7-15(9-14(13)2)17-11-29-20-19(17)21(27)25(3)22(24-20)30-12-18(26)23-10-16-5-4-8-28-16/h4-9,11H,10,12H2,1-3H3,(H,23,26)
InChIKeyKYAKNAHRSUDSJJ-UHFFFAOYSA-N
MW455.63 g/mol
LogP4.75
Rot. Bonds6

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

2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 41297871) has the molecular formula C22H21N3O2S3 and a molecular weight of 455.63 g/mol. Its IUPAC name is 2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
PubChem CID41297871
Molecular FormulaC22H21N3O2S3
Molecular Weight455.63 g/mol
Exact Mass455.08
IUPAC Name2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1ccc(-c2csc3nc(SCC(=O)NCc4cccs4)n(C)c(=O)c23)cc1C
InChIInChI=1S/C22H21N3O2S3/c1-13-6-7-15(9-14(13)2)17-11-29-20-19(17)21(27)25(3)22(24-20)30-12-18(26)23-10-16-5-4-8-28-16/h4-9,11H,10,12H2,1-3H3,(H,23,26)
InChIKeyKYAKNAHRSUDSJJ-UHFFFAOYSA-N
XLogP4.75
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(4-fluorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 3732788
2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-ethylacetamide
CID 41297862
2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 27028552
2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 35790783
propan-2-yl 2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 7974020
5-(3,4-dimethylphenyl)-2-(3-hydroxypropylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one
CID 112778487
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 5110121
5-(3,4-dimethylphenyl)-2-(2-ethoxyethylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one
CID 112778488
5-(3,4-dimethylphenyl)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
CID 43046231
(2R)-2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 8988383
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2568377
methyl 2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 18075636

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide (CID 41297871) is 2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide is Cc1ccc(-c2csc3nc(SCC(=O)NCc4cccs4)n(C)c(=O)c23)cc1C.
What is the InChIKey of 2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is KYAKNAHRSUDSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S3/c1-13-6-7-15(9-14(13)2)17-11-29-20-19(17)21(27)25(3)22(24-20)30-12-18(26)23-10-16-5-4-8-28-16/h4-9,11H,10,12H2,1-3H3,(H,23,26).
What are the key properties of 2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 455.63 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 41297871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).