O-ethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamothioate

C20H16N4O2S2 — CID 86603955

IUPACO-ethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamothioate
SMILESCCOC(=S)Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
InChIInChI=1S/C20H16N4O2S2/c1-2-26-20(27)23-14-6-3-5-13(11-14)16-8-9-21-19-15(12-22-24(16)19)18(25)17-7-4-10-28-17/h3-12H,2H2,1H3,(H,23,27)
InChIKeyMIBNPPGJLDXRNV-UHFFFAOYSA-N
MW408.51 g/mol
LogP4.42
Rot. Bonds5

About O-ethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamothioate

O-ethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamothioate (PubChem CID 86603955) has the molecular formula C20H16N4O2S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is O-ethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamothioate.

Molecular Properties

Compound NameO-ethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamothioate
PubChem CID86603955
Molecular FormulaC20H16N4O2S2
Molecular Weight408.51 g/mol
Exact Mass408.07
IUPAC NameO-ethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamothioate
SMILESCCOC(=S)Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
InChIInChI=1S/C20H16N4O2S2/c1-2-26-20(27)23-14-6-3-5-13(11-14)16-8-9-21-19-15(12-22-24(16)19)18(25)17-7-4-10-28-17/h3-12H,2H2,1H3,(H,23,27)
InChIKeyMIBNPPGJLDXRNV-UHFFFAOYSA-N
XLogP4.42
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze O-ethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamothioate 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 O-ethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamothioate?
The IUPAC name of O-ethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamothioate (CID 86603955) is O-ethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamothioate.
What is the SMILES notation for O-ethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamothioate?
The canonical SMILES for O-ethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamothioate is CCOC(=S)Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1.
What is the InChIKey of O-ethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamothioate?
The InChIKey is MIBNPPGJLDXRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S2/c1-2-26-20(27)23-14-6-3-5-13(11-14)16-8-9-21-19-15(12-22-24(16)19)18(25)17-7-4-10-28-17/h3-12H,2H2,1H3,(H,23,27).
What are the key properties of O-ethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamothioate?
O-ethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamothioate has a molecular weight of 408.51 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamothioate is sourced from PubChem (CID 86603955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).