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'}

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Related Compounds

2-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzamide
CID 11662100
3-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide
CID 11281152
4-chlorobutyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate
CID 11719453
2-(4-methoxyphenyl)-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide
CID 11554544
[7-[3-(3,3-dimethylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone
CID 44590590
pyridin-3-ylmethyl N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate
CID 11648186
CID 87898441
CID 87898441
4-bromo-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide
CID 11720823
N-ethyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]ethanesulfonamide
CID 11697899
[7-(3-amino-4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone
CID 76974101
N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-(trideuteriomethyl)acetamide
CID 23649037
ethyl 7-[3-[(4-chlorobenzoyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24969392

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).