2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide

C18H23N3O3S2 — CID 3297954

IUPAC2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESC=CCn1c(SCC(=O)NCC2CCCO2)nc2sc(CC)cc2c1=O
InChIInChI=1S/C18H23N3O3S2/c1-3-7-21-17(23)14-9-13(4-2)26-16(14)20-18(21)25-11-15(22)19-10-12-6-5-8-24-12/h3,9,12H,1,4-8,10-11H2,2H3,(H,19,22)
InChIKeyJAJLOTVIJWRUES-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.59
Rot. Bonds8

About 2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide

2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3297954) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3297954
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC Name2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESC=CCn1c(SCC(=O)NCC2CCCO2)nc2sc(CC)cc2c1=O
InChIInChI=1S/C18H23N3O3S2/c1-3-7-21-17(23)14-9-13(4-2)26-16(14)20-18(21)25-11-15(22)19-10-12-6-5-8-24-12/h3,9,12H,1,4-8,10-11H2,2H3,(H,19,22)
InChIKeyJAJLOTVIJWRUES-UHFFFAOYSA-N
XLogP2.59
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-{[3-(2-hydroxyethyl)-4-oxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl]thio}-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 3245290
3-allyl-6-methyl-2-{[2-oxo-2-(2-thienyl)ethyl]thio}thieno[2,3-d]pyrimidin-4(3H)-one
CID 1076158
N-cyclopropyl-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2377724
2-[[2-(6-Ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 2472113
2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3364135
2-(6-Ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 16196776
2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 24687890
2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 24979743
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]propanamide
CID 24982042
6-Ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2442698
N-(oxolan-2-ylmethyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 9551444
6-Ethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 1158633

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide (CID 3297954) is 2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide is C=CCn1c(SCC(=O)NCC2CCCO2)nc2sc(CC)cc2c1=O.
What is the InChIKey of 2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is JAJLOTVIJWRUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-3-7-21-17(23)14-9-13(4-2)26-16(14)20-18(21)25-11-15(22)19-10-12-6-5-8-24-12/h3,9,12H,1,4-8,10-11H2,2H3,(H,19,22).
What are the key properties of 2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 393.53 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3297954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).