N-(4-fluorophenyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

C23H17F2N3O2S2 — CID 982742

IUPACN-(4-fluorophenyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C23H17F2N3O2S2/c1-2-11-28-22(30)20-18(14-3-5-15(24)6-4-14)12-31-21(20)27-23(28)32-13-19(29)26-17-9-7-16(25)8-10-17/h2-10,12H,1,11,13H2,(H,26,29)
InChIKeySMFVVAPPTMEMEP-UHFFFAOYSA-N
MW469.54 g/mol
LogP5.32
Rot. Bonds7

About N-(4-fluorophenyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

N-(4-fluorophenyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 982742) has the molecular formula C23H17F2N3O2S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID982742
Molecular FormulaC23H17F2N3O2S2
Molecular Weight469.54 g/mol
Exact Mass469.07
IUPAC NameN-(4-fluorophenyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C23H17F2N3O2S2/c1-2-11-28-22(30)20-18(14-3-5-15(24)6-4-14)12-31-21(20)27-23(28)32-13-19(29)26-17-9-7-16(25)8-10-17/h2-10,12H,1,11,13H2,(H,26,29)
InChIKeySMFVVAPPTMEMEP-UHFFFAOYSA-N
XLogP5.32
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(4-fluorophenyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (CID 982742) is N-(4-fluorophenyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2scc(-c3ccc(F)cc3)c2c1=O.
What is the InChIKey of N-(4-fluorophenyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is SMFVVAPPTMEMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O2S2/c1-2-11-28-22(30)20-18(14-3-5-15(24)6-4-14)12-31-21(20)27-23(28)32-13-19(29)26-17-9-7-16(25)8-10-17/h2-10,12H,1,11,13H2,(H,26,29).
What are the key properties of N-(4-fluorophenyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
N-(4-fluorophenyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 469.54 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 982742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).