2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-pentylacetamide

C21H25N3O2S2 — CID 8809719

IUPAC2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-pentylacetamide
SMILESCCCCCNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1CC
InChIInChI=1S/C21H25N3O2S2/c1-3-5-9-12-22-17(25)14-28-21-23-19-18(20(26)24(21)4-2)16(13-27-19)15-10-7-6-8-11-15/h6-8,10-11,13H,3-5,9,12,14H2,1-2H3,(H,22,25)
InChIKeyMRBNNAXECDEREF-UHFFFAOYSA-N
MW415.58 g/mol
LogP4.54
Rot. Bonds9

About 2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-pentylacetamide

2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-pentylacetamide (PubChem CID 8809719) has the molecular formula C21H25N3O2S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-pentylacetamide.

Molecular Properties

Compound Name2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-pentylacetamide
PubChem CID8809719
Molecular FormulaC21H25N3O2S2
Molecular Weight415.58 g/mol
Exact Mass415.14
IUPAC Name2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-pentylacetamide
SMILESCCCCCNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1CC
InChIInChI=1S/C21H25N3O2S2/c1-3-5-9-12-22-17(25)14-28-21-23-19-18(20(26)24(21)4-2)16(13-27-19)15-10-7-6-8-11-15/h6-8,10-11,13H,3-5,9,12,14H2,1-2H3,(H,22,25)
InChIKeyMRBNNAXECDEREF-UHFFFAOYSA-N
XLogP4.54
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide
CID 8809714
N-butyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7963000
2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 7743810
N-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2393174
N-(3-methylbutan-2-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 4876394
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide
CID 3332160
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 92543869
2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 4821340
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 7240255
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2568377
N-benzyl-2-(3-ethyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 27374568
ethyl 2-(3-benzyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 58691656

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-pentylacetamide?
The IUPAC name of 2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-pentylacetamide (CID 8809719) is 2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-pentylacetamide.
What is the SMILES notation for 2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-pentylacetamide?
The canonical SMILES for 2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-pentylacetamide is CCCCCNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1CC.
What is the InChIKey of 2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-pentylacetamide?
The InChIKey is MRBNNAXECDEREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S2/c1-3-5-9-12-22-17(25)14-28-21-23-19-18(20(26)24(21)4-2)16(13-27-19)15-10-7-6-8-11-15/h6-8,10-11,13H,3-5,9,12,14H2,1-2H3,(H,22,25).
What are the key properties of 2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-pentylacetamide?
2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-pentylacetamide has a molecular weight of 415.58 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-pentylacetamide is sourced from PubChem (CID 8809719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).