2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-pentylacetamide

C21H31N3O3S2 — CID 55401816

IUPAC2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-pentylacetamide
SMILESCCCCCNC(=O)CSc1nc2sc(C)c(CC)c2c(=O)n1CC1CCCO1
InChIInChI=1S/C21H31N3O3S2/c1-4-6-7-10-22-17(25)13-28-21-23-19-18(16(5-2)14(3)29-19)20(26)24(21)12-15-9-8-11-27-15/h15H,4-13H2,1-3H3,(H,22,25)
InChIKeyHHLJMRYALGGNGX-UHFFFAOYSA-N
MW437.63 g/mol
LogP3.91
Rot. Bonds10

About 2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-pentylacetamide

2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-pentylacetamide (PubChem CID 55401816) has the molecular formula C21H31N3O3S2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-pentylacetamide.

Molecular Properties

Compound Name2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-pentylacetamide
PubChem CID55401816
Molecular FormulaC21H31N3O3S2
Molecular Weight437.63 g/mol
Exact Mass437.18
IUPAC Name2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-pentylacetamide
SMILESCCCCCNC(=O)CSc1nc2sc(C)c(CC)c2c(=O)n1CC1CCCO1
InChIInChI=1S/C21H31N3O3S2/c1-4-6-7-10-22-17(25)13-28-21-23-19-18(16(5-2)14(3)29-19)20(26)24(21)12-15-9-8-11-27-15/h15H,4-13H2,1-3H3,(H,22,25)
InChIKeyHHLJMRYALGGNGX-UHFFFAOYSA-N
XLogP3.91
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 53.91
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

2-[5-ethyl-6-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 51454944
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-pentylacetamide
CID 17414682
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2492009
2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide
CID 45354090
2-[2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione
CID 16511291
5-ethyl-6-methyl-3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 35159818
N-[[(2R)-oxolan-2-yl]methyl]-2-[[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 40972916
5-ethyl-6-methyl-3-(oxolan-2-ylmethyl)-2-(quinolin-8-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 42928810
N-(oxolan-2-ylmethyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 42888002
N-[[(2R)-oxolan-2-yl]methyl]-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 7876983
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide
CID 55342258
N-(4-methylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 112783001

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-pentylacetamide?
The IUPAC name of 2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-pentylacetamide (CID 55401816) is 2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-pentylacetamide.
What is the SMILES notation for 2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-pentylacetamide?
The canonical SMILES for 2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-pentylacetamide is CCCCCNC(=O)CSc1nc2sc(C)c(CC)c2c(=O)n1CC1CCCO1.
What is the InChIKey of 2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-pentylacetamide?
The InChIKey is HHLJMRYALGGNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S2/c1-4-6-7-10-22-17(25)13-28-21-23-19-18(16(5-2)14(3)29-19)20(26)24(21)12-15-9-8-11-27-15/h15H,4-13H2,1-3H3,(H,22,25).
What are the key properties of 2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-pentylacetamide?
2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-pentylacetamide has a molecular weight of 437.63 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-pentylacetamide is sourced from PubChem (CID 55401816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).