2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

C23H25N3O4S2 — CID 2937480

IUPAC2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESC=CCn1c(SCC(=O)NCC2CCCO2)nc2scc(-c3ccc(OC)cc3)c2c1=O
InChIInChI=1S/C23H25N3O4S2/c1-3-10-26-22(28)20-18(15-6-8-16(29-2)9-7-15)13-31-21(20)25-23(26)32-14-19(27)24-12-17-5-4-11-30-17/h3,6-9,13,17H,1,4-5,10-12,14H2,2H3,(H,24,27)
InChIKeyMFPSVEFFJIDECS-UHFFFAOYSA-N
MW471.60 g/mol
LogP3.71
Rot. Bonds9

About 2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 2937480) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
PubChem CID2937480
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC Name2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESC=CCn1c(SCC(=O)NCC2CCCO2)nc2scc(-c3ccc(OC)cc3)c2c1=O
InChIInChI=1S/C23H25N3O4S2/c1-3-10-26-22(28)20-18(15-6-8-16(29-2)9-7-15)13-31-21(20)25-23(26)32-14-19(27)24-12-17-5-4-11-30-17/h3,6-9,13,17H,1,4-5,10-12,14H2,2H3,(H,24,27)
InChIKeyMFPSVEFFJIDECS-UHFFFAOYSA-N
XLogP3.71
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxyphenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 727650
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2132733
5-(4-Methoxy-phenyl)-3-propyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 709188
3-Allyl-5-(4-methoxy-phenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 709192
[5-(4-Methoxy-phenyl)-4-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-acetic acid propyl ester
CID 1569092
3-benzyl-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 2077545
2-(4-ethoxyphenyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2556334
2-((3-allyl-5-(4-fluorophenyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio)-N-(benzo[d][1,3]dioxol-5-ylmethyl)acetamide
CID 982618
5-(4-Methoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)thieno[2,3-d]pyrimidin-4-one
CID 1078330
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)acetamide
CID 1192594
N-(2-furylmethyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)acetamide
CID 1192603
N-(2-furylmethyl)-2-{[3-(2-methyl-2-propen-1-yl)-4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl]thio}acetamide
CID 1291048

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (CID 2937480) is 2-[5-(4-methoxyphenyl)-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-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is C=CCn1c(SCC(=O)NCC2CCCO2)nc2scc(-c3ccc(OC)cc3)c2c1=O.
What is the InChIKey of 2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is MFPSVEFFJIDECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-3-10-26-22(28)20-18(15-6-8-16(29-2)9-7-15)13-31-21(20)25-23(26)32-14-19(27)24-12-17-5-4-11-30-17/h3,6-9,13,17H,1,4-5,10-12,14H2,2H3,(H,24,27).
What are the key properties of 2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 471.60 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 2937480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).