N-(3-fluorophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide

C24H18FN5S2 — CID 155562494

IUPACN-(3-fluorophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide
SMILESCc1cccc(-c2nn(CC(=S)Nc3cccc(F)c3)cc2-c2cc3cnccc3s2)n1
InChIInChI=1S/C24H18FN5S2/c1-15-4-2-7-20(27-15)24-19(22-10-16-12-26-9-8-21(16)32-22)13-30(29-24)14-23(31)28-18-6-3-5-17(25)11-18/h2-13H,14H2,1H3,(H,28,31)
InChIKeyCFWOZFHCMFJOJU-UHFFFAOYSA-N
MW459.58 g/mol
LogP6.11
Rot. Bonds5

About N-(3-fluorophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide

N-(3-fluorophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide (PubChem CID 155562494) has the molecular formula C24H18FN5S2 and a molecular weight of 459.58 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide
PubChem CID155562494
Molecular FormulaC24H18FN5S2
Molecular Weight459.58 g/mol
Exact Mass459.10
IUPAC NameN-(3-fluorophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide
SMILESCc1cccc(-c2nn(CC(=S)Nc3cccc(F)c3)cc2-c2cc3cnccc3s2)n1
InChIInChI=1S/C24H18FN5S2/c1-15-4-2-7-20(27-15)24-19(22-10-16-12-26-9-8-21(16)32-22)13-30(29-24)14-23(31)28-18-6-3-5-17(25)11-18/h2-13H,14H2,1H3,(H,28,31)
InChIKeyCFWOZFHCMFJOJU-UHFFFAOYSA-N
XLogP6.11
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.58
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide?
The IUPAC name of N-(3-fluorophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide (CID 155562494) is N-(3-fluorophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide is Cc1cccc(-c2nn(CC(=S)Nc3cccc(F)c3)cc2-c2cc3cnccc3s2)n1.
What is the InChIKey of N-(3-fluorophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide?
The InChIKey is CFWOZFHCMFJOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5S2/c1-15-4-2-7-20(27-15)24-19(22-10-16-12-26-9-8-21(16)32-22)13-30(29-24)14-23(31)28-18-6-3-5-17(25)11-18/h2-13H,14H2,1H3,(H,28,31).
What are the key properties of N-(3-fluorophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide?
N-(3-fluorophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide has a molecular weight of 459.58 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide is sourced from PubChem (CID 155562494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).