N-[3,5-bis(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide

C20H14F2N4O2S2 — CID 87930171

IUPACN-[3,5-bis(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide
SMILESCC(=O)N(N)Sc1nc2scc(-c3cccc(F)c3)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C20H14F2N4O2S2/c1-11(27)26(23)30-20-24-18-17(16(10-29-18)12-4-2-5-13(21)8-12)19(28)25(20)15-7-3-6-14(22)9-15/h2-10H,23H2,1H3
InChIKeyTZJJYHCTSDDGPQ-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.12
Rot. Bonds4

About N-[3,5-bis(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide

N-[3,5-bis(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide (PubChem CID 87930171) has the molecular formula C20H14F2N4O2S2 and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[3,5-bis(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide.

Molecular Properties

Compound NameN-[3,5-bis(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide
PubChem CID87930171
Molecular FormulaC20H14F2N4O2S2
Molecular Weight444.49 g/mol
Exact Mass444.05
IUPAC NameN-[3,5-bis(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide
SMILESCC(=O)N(N)Sc1nc2scc(-c3cccc(F)c3)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C20H14F2N4O2S2/c1-11(27)26(23)30-20-24-18-17(16(10-29-18)12-4-2-5-13(21)8-12)19(28)25(20)15-7-3-6-14(22)9-15/h2-10H,23H2,1H3
InChIKeyTZJJYHCTSDDGPQ-UHFFFAOYSA-N
XLogP4.12
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide?
The IUPAC name of N-[3,5-bis(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide (CID 87930171) is N-[3,5-bis(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide.
What is the SMILES notation for N-[3,5-bis(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide?
The canonical SMILES for N-[3,5-bis(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide is CC(=O)N(N)Sc1nc2scc(-c3cccc(F)c3)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of N-[3,5-bis(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide?
The InChIKey is TZJJYHCTSDDGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O2S2/c1-11(27)26(23)30-20-24-18-17(16(10-29-18)12-4-2-5-13(21)8-12)19(28)25(20)15-7-3-6-14(22)9-15/h2-10H,23H2,1H3.
What are the key properties of N-[3,5-bis(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide?
N-[3,5-bis(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide has a molecular weight of 444.49 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide is sourced from PubChem (CID 87930171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).