2-[[(10bS)-3,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide

C18H14ClFN4OS — CID 2550812

IUPAC2-[[(10bS)-3,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide
SMILESO=C(CSC1=Nc2ccccc2[C@@H]2C=CNN12)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H14ClFN4OS/c19-13-9-11(20)5-6-15(13)22-17(25)10-26-18-23-14-4-2-1-3-12(14)16-7-8-21-24(16)18/h1-9,16,21H,10H2,(H,22,25)/t16-/m0/s1
InChIKeyMIVPZJUCHKRTNG-INIZCTEOSA-N
MW388.86 g/mol
LogP4.23
Rot. Bonds3

About 2-[[(10bS)-3,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide

2-[[(10bS)-3,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide (PubChem CID 2550812) has the molecular formula C18H14ClFN4OS and a molecular weight of 388.86 g/mol. Its IUPAC name is 2-[[(10bS)-3,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[(10bS)-3,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide
PubChem CID2550812
Molecular FormulaC18H14ClFN4OS
Molecular Weight388.86 g/mol
Exact Mass388.06
IUPAC Name2-[[(10bS)-3,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide
SMILESO=C(CSC1=Nc2ccccc2[C@@H]2C=CNN12)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H14ClFN4OS/c19-13-9-11(20)5-6-15(13)22-17(25)10-26-18-23-14-4-2-1-3-12(14)16-7-8-21-24(16)18/h1-9,16,21H,10H2,(H,22,25)/t16-/m0/s1
InChIKeyMIVPZJUCHKRTNG-INIZCTEOSA-N
XLogP4.23
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(10bS)-3,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide?
The IUPAC name of 2-[[(10bS)-3,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide (CID 2550812) is 2-[[(10bS)-3,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[(10bS)-3,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[(10bS)-3,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide is O=C(CSC1=Nc2ccccc2[C@@H]2C=CNN12)Nc1ccc(F)cc1Cl.
What is the InChIKey of 2-[[(10bS)-3,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide?
The InChIKey is MIVPZJUCHKRTNG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H14ClFN4OS/c19-13-9-11(20)5-6-15(13)22-17(25)10-26-18-23-14-4-2-1-3-12(14)16-7-8-21-24(16)18/h1-9,16,21H,10H2,(H,22,25)/t16-/m0/s1.
What are the key properties of 2-[[(10bS)-3,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide?
2-[[(10bS)-3,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide has a molecular weight of 388.86 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(10bS)-3,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 2550812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).