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

C22H22FN3O3S2 — CID 3854837

IUPAC2-[5-(4-fluorophenyl)-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(F)cc3)c2c1=O
InChIInChI=1S/C22H22FN3O3S2/c1-2-9-26-21(28)19-17(14-5-7-15(23)8-6-14)12-30-20(19)25-22(26)31-13-18(27)24-11-16-4-3-10-29-16/h2,5-8,12,16H,1,3-4,9-11,13H2,(H,24,27)
InChIKeyYKVDRUOGSCVAJG-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.84
Rot. Bonds8

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

2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3854837) has the molecular formula C22H22FN3O3S2 and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3854837
Molecular FormulaC22H22FN3O3S2
Molecular Weight459.57 g/mol
Exact Mass459.11
IUPAC Name2-[5-(4-fluorophenyl)-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(F)cc3)c2c1=O
InChIInChI=1S/C22H22FN3O3S2/c1-2-9-26-21(28)19-17(14-5-7-15(23)8-6-14)12-30-20(19)25-22(26)31-13-18(27)24-11-16-4-3-10-29-16/h2,5-8,12,16H,1,3-4,9-11,13H2,(H,24,27)
InChIKeyYKVDRUOGSCVAJG-UHFFFAOYSA-N
XLogP3.84
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-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-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (CID 3854837) is 2-[5-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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(F)cc3)c2c1=O.
What is the InChIKey of 2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is YKVDRUOGSCVAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S2/c1-2-9-26-21(28)19-17(14-5-7-15(23)8-6-14)12-30-20(19)25-22(26)31-13-18(27)24-11-16-4-3-10-29-16/h2,5-8,12,16H,1,3-4,9-11,13H2,(H,24,27).
What are the key properties of 2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 459.57 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3854837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).