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N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide

C20H17ClFN5O3S2 — CID 151575402

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
SMILESCc1cc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(F)c(Cl)c3)=C2)sc1-c1cnn(C)c1
InChIInChI=1S/C20H17ClFN5O3S2/c1-11-6-18(31-19(11)12-9-23-26(2)10-12)16-8-17(27(3)32(29,30)25-16)20(28)24-13-4-5-15(22)14(21)7-13/h4-10H,1-3H3,(H,24,28)
InChIKeyQFIRHQZLGFOATH-UHFFFAOYSA-N
MW493.97 g/mol
LogP3.75
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide

N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide (PubChem CID 151575402) has the molecular formula C20H17ClFN5O3S2 and a molecular weight of 493.97 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
PubChem CID151575402
Molecular FormulaC20H17ClFN5O3S2
Molecular Weight493.97 g/mol
Exact Mass493.04
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
SMILESCc1cc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(F)c(Cl)c3)=C2)sc1-c1cnn(C)c1
InChIInChI=1S/C20H17ClFN5O3S2/c1-11-6-18(31-19(11)12-9-23-26(2)10-12)16-8-17(27(3)32(29,30)25-16)20(28)24-13-4-5-15(22)14(21)7-13/h4-10H,1-3H3,(H,24,28)
InChIKeyQFIRHQZLGFOATH-UHFFFAOYSA-N
XLogP3.75
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide (CID 151575402) is N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide is Cc1cc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(F)c(Cl)c3)=C2)sc1-c1cnn(C)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The InChIKey is QFIRHQZLGFOATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O3S2/c1-11-6-18(31-19(11)12-9-23-26(2)10-12)16-8-17(27(3)32(29,30)25-16)20(28)24-13-4-5-15(22)14(21)7-13/h4-10H,1-3H3,(H,24,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide has a molecular weight of 493.97 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide is sourced from PubChem (CID 151575402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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