2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide

C17H16FN3OS2 — CID 71797412

IUPAC2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide
SMILESCn1nc(CNC(=O)CSc2ccc(F)cc2)cc1-c1cccs1
InChIInChI=1S/C17H16FN3OS2/c1-21-15(16-3-2-8-23-16)9-13(20-21)10-19-17(22)11-24-14-6-4-12(18)5-7-14/h2-9H,10-11H2,1H3,(H,19,22)
InChIKeyNLXCKFORHUBEHZ-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.70
Rot. Bonds6

About 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide

2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide (PubChem CID 71797412) has the molecular formula C17H16FN3OS2 and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide
PubChem CID71797412
Molecular FormulaC17H16FN3OS2
Molecular Weight361.47 g/mol
Exact Mass361.07
IUPAC Name2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide
SMILESCn1nc(CNC(=O)CSc2ccc(F)cc2)cc1-c1cccs1
InChIInChI=1S/C17H16FN3OS2/c1-21-15(16-3-2-8-23-16)9-13(20-21)10-19-17(22)11-24-14-6-4-12(18)5-7-14/h2-9H,10-11H2,1H3,(H,19,22)
InChIKeyNLXCKFORHUBEHZ-UHFFFAOYSA-N
XLogP3.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide (CID 71797412) is 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide is Cn1nc(CNC(=O)CSc2ccc(F)cc2)cc1-c1cccs1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide?
The InChIKey is NLXCKFORHUBEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS2/c1-21-15(16-3-2-8-23-16)9-13(20-21)10-19-17(22)11-24-14-6-4-12(18)5-7-14/h2-9H,10-11H2,1H3,(H,19,22).
What are the key properties of 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide?
2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide has a molecular weight of 361.47 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide is sourced from PubChem (CID 71797412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).