2-chloro-6-fluoro-N-[2-[2-oxo-2-(propylamino)ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide

C17H18ClFN4O2S — CID 30862175

IUPAC2-chloro-6-fluoro-N-[2-[2-oxo-2-(propylamino)ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCCCNC(=O)Cn1nc2c(c1NC(=O)c1c(F)cccc1Cl)CSC2
InChIInChI=1S/C17H18ClFN4O2S/c1-2-6-20-14(24)7-23-16(10-8-26-9-13(10)22-23)21-17(25)15-11(18)4-3-5-12(15)19/h3-5H,2,6-9H2,1H3,(H,20,24)(H,21,25)
InChIKeyULTSNYLHSTZMTM-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.20
Rot. Bonds6

About 2-chloro-6-fluoro-N-[2-[2-oxo-2-(propylamino)ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide

2-chloro-6-fluoro-N-[2-[2-oxo-2-(propylamino)ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 30862175) has the molecular formula C17H18ClFN4O2S and a molecular weight of 396.88 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[2-[2-oxo-2-(propylamino)ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[2-[2-oxo-2-(propylamino)ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
PubChem CID30862175
Molecular FormulaC17H18ClFN4O2S
Molecular Weight396.88 g/mol
Exact Mass396.08
IUPAC Name2-chloro-6-fluoro-N-[2-[2-oxo-2-(propylamino)ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCCCNC(=O)Cn1nc2c(c1NC(=O)c1c(F)cccc1Cl)CSC2
InChIInChI=1S/C17H18ClFN4O2S/c1-2-6-20-14(24)7-23-16(10-8-26-9-13(10)22-23)21-17(25)15-11(18)4-3-5-12(15)19/h3-5H,2,6-9H2,1H3,(H,20,24)(H,21,25)
InChIKeyULTSNYLHSTZMTM-UHFFFAOYSA-N
XLogP3.20
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[2-[2-oxo-2-(propylamino)ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[2-[2-oxo-2-(propylamino)ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (CID 30862175) is 2-chloro-6-fluoro-N-[2-[2-oxo-2-(propylamino)ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[2-[2-oxo-2-(propylamino)ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[2-[2-oxo-2-(propylamino)ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is CCCNC(=O)Cn1nc2c(c1NC(=O)c1c(F)cccc1Cl)CSC2.
What is the InChIKey of 2-chloro-6-fluoro-N-[2-[2-oxo-2-(propylamino)ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The InChIKey is ULTSNYLHSTZMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4O2S/c1-2-6-20-14(24)7-23-16(10-8-26-9-13(10)22-23)21-17(25)15-11(18)4-3-5-12(15)19/h3-5H,2,6-9H2,1H3,(H,20,24)(H,21,25).
What are the key properties of 2-chloro-6-fluoro-N-[2-[2-oxo-2-(propylamino)ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
2-chloro-6-fluoro-N-[2-[2-oxo-2-(propylamino)ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 396.88 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[2-[2-oxo-2-(propylamino)ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 30862175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).