(5-chlorothiophen-2-yl)methyl-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylazanium

C16H22ClN4OS+ — CID 8694072

IUPAC(5-chlorothiophen-2-yl)methyl-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylazanium
SMILESC=CC[NH+](CC(=O)Nc1c(C)nn(C)c1C)Cc1ccc(Cl)s1
InChIInChI=1S/C16H21ClN4OS/c1-5-8-21(9-13-6-7-14(17)23-13)10-15(22)18-16-11(2)19-20(4)12(16)3/h5-7H,1,8-10H2,2-4H3,(H,18,22)/p+1
InChIKeyIULISSXNMRJLBO-UHFFFAOYSA-O
MW353.90 g/mol
LogP1.96
Rot. Bonds7

About (5-chlorothiophen-2-yl)methyl-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylazanium

(5-chlorothiophen-2-yl)methyl-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylazanium (PubChem CID 8694072) has the molecular formula C16H22ClN4OS+ and a molecular weight of 353.90 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylazanium.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylazanium
PubChem CID8694072
Molecular FormulaC16H22ClN4OS+
Molecular Weight353.90 g/mol
Exact Mass353.12
IUPAC Name(5-chlorothiophen-2-yl)methyl-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylazanium
SMILESC=CC[NH+](CC(=O)Nc1c(C)nn(C)c1C)Cc1ccc(Cl)s1
InChIInChI=1S/C16H21ClN4OS/c1-5-8-21(9-13-6-7-14(17)23-13)10-15(22)18-16-11(2)19-20(4)12(16)3/h5-7H,1,8-10H2,2-4H3,(H,18,22)/p+1
InChIKeyIULISSXNMRJLBO-UHFFFAOYSA-O
XLogP1.96
TPSA51.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.90
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylazanium?
The IUPAC name of (5-chlorothiophen-2-yl)methyl-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylazanium (CID 8694072) is (5-chlorothiophen-2-yl)methyl-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylazanium.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylazanium?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylazanium is C=CC[NH+](CC(=O)Nc1c(C)nn(C)c1C)Cc1ccc(Cl)s1.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylazanium?
The InChIKey is IULISSXNMRJLBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21ClN4OS/c1-5-8-21(9-13-6-7-14(17)23-13)10-15(22)18-16-11(2)19-20(4)12(16)3/h5-7H,1,8-10H2,2-4H3,(H,18,22)/p+1.
What are the key properties of (5-chlorothiophen-2-yl)methyl-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylazanium?
(5-chlorothiophen-2-yl)methyl-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylazanium has a molecular weight of 353.90 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylazanium is sourced from PubChem (CID 8694072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).