N-[[4-(4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide

C21H16F2N4O2S2 — CID 21081504

IUPACN-[[4-(4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)NC(=S)Nc1ccc(OC2=NC=NC3SC=CC23)c(F)c1
InChIInChI=1S/C21H16F2N4O2S2/c22-13-3-1-12(2-4-13)9-18(28)27-21(30)26-14-5-6-17(16(23)10-14)29-19-15-7-8-31-20(15)25-11-24-19/h1-8,10-11,15,20H,9H2,(H2,26,27,28,30)
InChIKeyFYWSQFYLQWCLFA-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.04
Rot. Bonds4

About N-[[4-(4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide

N-[[4-(4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide (PubChem CID 21081504) has the molecular formula C21H16F2N4O2S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[[4-(4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[4-(4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
PubChem CID21081504
Molecular FormulaC21H16F2N4O2S2
Molecular Weight458.52 g/mol
Exact Mass458.07
IUPAC NameN-[[4-(4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)NC(=S)Nc1ccc(OC2=NC=NC3SC=CC23)c(F)c1
InChIInChI=1S/C21H16F2N4O2S2/c22-13-3-1-12(2-4-13)9-18(28)27-21(30)26-14-5-6-17(16(23)10-14)29-19-15-7-8-31-20(15)25-11-24-19/h1-8,10-11,15,20H,9H2,(H2,26,27,28,30)
InChIKeyFYWSQFYLQWCLFA-UHFFFAOYSA-N
XLogP4.04
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[4-(4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[4-(4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide (CID 21081504) is N-[[4-(4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[[4-(4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[[4-(4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide is O=C(Cc1ccc(F)cc1)NC(=S)Nc1ccc(OC2=NC=NC3SC=CC23)c(F)c1.
What is the InChIKey of N-[[4-(4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is FYWSQFYLQWCLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2S2/c22-13-3-1-12(2-4-13)9-18(28)27-21(30)26-14-5-6-17(16(23)10-14)29-19-15-7-8-31-20(15)25-11-24-19/h1-8,10-11,15,20H,9H2,(H2,26,27,28,30).
What are the key properties of N-[[4-(4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
N-[[4-(4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 458.52 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 21081504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).