2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide

C22H21N3O2S3 — CID 4821340

IUPAC2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide
SMILESCCn1c(SCC(=O)NC(C)c2ccccc2)nc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C22H21N3O2S3/c1-3-25-21(27)19-16(17-10-7-11-28-17)12-29-20(19)24-22(25)30-13-18(26)23-14(2)15-8-5-4-6-9-15/h4-12,14H,3,13H2,1-2H3,(H,23,26)
InChIKeyAIKNPHQLSCTQJP-UHFFFAOYSA-N
MW455.63 g/mol
LogP5.18
Rot. Bonds7

About 2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide

2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide (PubChem CID 4821340) has the molecular formula C22H21N3O2S3 and a molecular weight of 455.63 g/mol. Its IUPAC name is 2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide
PubChem CID4821340
Molecular FormulaC22H21N3O2S3
Molecular Weight455.63 g/mol
Exact Mass455.08
IUPAC Name2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide
SMILESCCn1c(SCC(=O)NC(C)c2ccccc2)nc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C22H21N3O2S3/c1-3-25-21(27)19-16(17-10-7-11-28-17)12-29-20(19)24-22(25)30-13-18(26)23-14(2)15-8-5-4-6-9-15/h4-12,14H,3,13H2,1-2H3,(H,23,26)
InChIKeyAIKNPHQLSCTQJP-UHFFFAOYSA-N
XLogP5.18
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.63
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 7743810
N-(dicyclopropylmethyl)-2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 30093050
N-cyclopentyl-2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7363940
N-(5-chloro-2-pyridinyl)-2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 24594086
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2492013
N-methyl-2-(4-oxo-3-phenyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7743776
3-ethyl-2-(3-methylsulfonylpropylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 86887711
2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 3948340
2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2113727
N-butyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7963000
4-methyl-3-[[2-[3-(2-methylpropyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 2458952
3-ethyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 24631203

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide (CID 4821340) is 2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide is CCn1c(SCC(=O)NC(C)c2ccccc2)nc2scc(-c3cccs3)c2c1=O.
What is the InChIKey of 2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide?
The InChIKey is AIKNPHQLSCTQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S3/c1-3-25-21(27)19-16(17-10-7-11-28-17)12-29-20(19)24-22(25)30-13-18(26)23-14(2)15-8-5-4-6-9-15/h4-12,14H,3,13H2,1-2H3,(H,23,26).
What are the key properties of 2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide?
2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide has a molecular weight of 455.63 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 4821340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).