1-(5-methylthiophen-2-yl)-2-[3-[5-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)methyl]-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone chloride

C22H20ClN3OS2 — CID 87210947

IUPAC1-(5-methylthiophen-2-yl)-2-[3-[5-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)methyl]-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone chloride
SMILESCc1ccc(C(=O)C[n+]2cccc(-c3cc(CC4=CC(=S)CC=C4)[nH]n3)c2)s1.[Cl-]
InChIInChI=1S/C22H20N3OS2.ClH/c1-15-7-8-22(28-15)21(26)14-25-9-3-5-17(13-25)20-12-18(23-24-20)10-16-4-2-6-19(27)11-16;/h2-5,7-9,11-13H,6,10,14H2,1H3,(H,23,24);1H/q+1;/p-1
InChIKeyURFXWVRDDFADEQ-UHFFFAOYSA-M
MW442.01 g/mol
LogP1.42
Rot. Bonds6

About 1-(5-methylthiophen-2-yl)-2-[3-[5-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)methyl]-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone chloride

1-(5-methylthiophen-2-yl)-2-[3-[5-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)methyl]-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone chloride (PubChem CID 87210947) has the molecular formula C22H20ClN3OS2 and a molecular weight of 442.01 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)-2-[3-[5-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)methyl]-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone chloride.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)-2-[3-[5-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)methyl]-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone chloride
PubChem CID87210947
Molecular FormulaC22H20ClN3OS2
Molecular Weight442.01 g/mol
Exact Mass441.07
IUPAC Name1-(5-methylthiophen-2-yl)-2-[3-[5-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)methyl]-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone chloride
SMILESCc1ccc(C(=O)C[n+]2cccc(-c3cc(CC4=CC(=S)CC=C4)[nH]n3)c2)s1.[Cl-]
InChIInChI=1S/C22H20N3OS2.ClH/c1-15-7-8-22(28-15)21(26)14-25-9-3-5-17(13-25)20-12-18(23-24-20)10-16-4-2-6-19(27)11-16;/h2-5,7-9,11-13H,6,10,14H2,1H3,(H,23,24);1H/q+1;/p-1
InChIKeyURFXWVRDDFADEQ-UHFFFAOYSA-M
XLogP1.42
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.01
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)-2-[3-[5-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)methyl]-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone chloride?
The IUPAC name of 1-(5-methylthiophen-2-yl)-2-[3-[5-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)methyl]-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone chloride (CID 87210947) is 1-(5-methylthiophen-2-yl)-2-[3-[5-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)methyl]-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone chloride.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)-2-[3-[5-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)methyl]-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone chloride?
The canonical SMILES for 1-(5-methylthiophen-2-yl)-2-[3-[5-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)methyl]-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone chloride is Cc1ccc(C(=O)C[n+]2cccc(-c3cc(CC4=CC(=S)CC=C4)[nH]n3)c2)s1.[Cl-].
What is the InChIKey of 1-(5-methylthiophen-2-yl)-2-[3-[5-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)methyl]-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone chloride?
The InChIKey is URFXWVRDDFADEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20N3OS2.ClH/c1-15-7-8-22(28-15)21(26)14-25-9-3-5-17(13-25)20-12-18(23-24-20)10-16-4-2-6-19(27)11-16;/h2-5,7-9,11-13H,6,10,14H2,1H3,(H,23,24);1H/q+1;/p-1.
What are the key properties of 1-(5-methylthiophen-2-yl)-2-[3-[5-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)methyl]-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone chloride?
1-(5-methylthiophen-2-yl)-2-[3-[5-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)methyl]-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone chloride has a molecular weight of 442.01 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiophen-2-yl)-2-[3-[5-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)methyl]-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone chloride is sourced from PubChem (CID 87210947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).