2-[6-chloro-5-(2-fluorophenyl)-3-(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide

C20H13ClF2N4O2S2 — CID 11784890

IUPAC2-[6-chloro-5-(2-fluorophenyl)-3-(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide
SMILESNNC(=O)CSc1nc2sc(Cl)c(-c3ccccc3F)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C20H13ClF2N4O2S2/c21-17-15(12-6-1-2-7-13(12)23)16-18(31-17)25-20(30-9-14(28)26-24)27(19(16)29)11-5-3-4-10(22)8-11/h1-8H,9,24H2,(H,26,28)
InChIKeyYADOXFSSWJEMMM-UHFFFAOYSA-N
MW478.93 g/mol
LogP4.13
Rot. Bonds5

About 2-[6-chloro-5-(2-fluorophenyl)-3-(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide

2-[6-chloro-5-(2-fluorophenyl)-3-(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide (PubChem CID 11784890) has the molecular formula C20H13ClF2N4O2S2 and a molecular weight of 478.93 g/mol. Its IUPAC name is 2-[6-chloro-5-(2-fluorophenyl)-3-(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide.

Molecular Properties

Compound Name2-[6-chloro-5-(2-fluorophenyl)-3-(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide
PubChem CID11784890
Molecular FormulaC20H13ClF2N4O2S2
Molecular Weight478.93 g/mol
Exact Mass478.01
IUPAC Name2-[6-chloro-5-(2-fluorophenyl)-3-(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide
SMILESNNC(=O)CSc1nc2sc(Cl)c(-c3ccccc3F)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C20H13ClF2N4O2S2/c21-17-15(12-6-1-2-7-13(12)23)16-18(31-17)25-20(30-9-14(28)26-24)27(19(16)29)11-5-3-4-10(22)8-11/h1-8H,9,24H2,(H,26,28)
InChIKeyYADOXFSSWJEMMM-UHFFFAOYSA-N
XLogP4.13
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.93
LogP ≤ 54.13
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-(4-Oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetohydrazide
CID 1150683
[3-(3-Fluoro-phenyl)-5-isopropyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanyl]-acetic acid hydrazide
CID 11538401
(6-Methyl-4-oxo-3,5-diphenyl-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanyl)-acetic acid hydrazide
CID 28254071
[3-(2-Fluoro-phenyl)-4-oxo-5-phenyl-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanyl]-acetic acid hydrazide
CID 44391422
2-[[3-(3-Fluorophenyl)-4-oxo-5-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetohydrazide
CID 44391427
[3-(3-Fluoro-phenyl)-5-(2-fluoro-phenyl)-6-methyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanyl]-acetic acid hydrazide
CID 44391437
[3-(3-Fluoro-phenyl)-4-oxo-5-phenyl-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanyl]-acetic acid hydrazide
CID 44391438
[3-(4-Fluoro-phenyl)-4-oxo-5-phenyl-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanyl]-acetic acid hydrazide
CID 44391439
[3-(3-Fluoro-phenyl)-5-(2-fluoro-phenyl)-6-isopropyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanyl]-acetic acid hydrazide
CID 44391457
[5-(4-Fluoro-phenyl)-4-oxo-3-phenyl-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanyl]-acetic acid hydrazide
CID 44391464
[3,5-Bis-(3-fluoro-phenyl)-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanyl]-acetic acid hydrazide
CID 44391465
2-[[4-(3-Fluorophenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetohydrazide
CID 44391468

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-(2-fluorophenyl)-3-(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide?
The IUPAC name of 2-[6-chloro-5-(2-fluorophenyl)-3-(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide (CID 11784890) is 2-[6-chloro-5-(2-fluorophenyl)-3-(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide.
What is the SMILES notation for 2-[6-chloro-5-(2-fluorophenyl)-3-(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide?
The canonical SMILES for 2-[6-chloro-5-(2-fluorophenyl)-3-(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide is NNC(=O)CSc1nc2sc(Cl)c(-c3ccccc3F)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 2-[6-chloro-5-(2-fluorophenyl)-3-(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide?
The InChIKey is YADOXFSSWJEMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2N4O2S2/c21-17-15(12-6-1-2-7-13(12)23)16-18(31-17)25-20(30-9-14(28)26-24)27(19(16)29)11-5-3-4-10(22)8-11/h1-8H,9,24H2,(H,26,28).
What are the key properties of 2-[6-chloro-5-(2-fluorophenyl)-3-(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide?
2-[6-chloro-5-(2-fluorophenyl)-3-(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide has a molecular weight of 478.93 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-(2-fluorophenyl)-3-(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide is sourced from PubChem (CID 11784890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).