N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine

C14H17N3O2S — CID 80682562

IUPACN-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESCn1cc(CCNC2CS(=O)(=O)c3ccccc32)cn1
InChIInChI=1S/C14H17N3O2S/c1-17-9-11(8-16-17)6-7-15-13-10-20(18,19)14-5-3-2-4-12(13)14/h2-5,8-9,13,15H,6-7,10H2,1H3
InChIKeyAFYVPQQQCBKBOM-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.08
Rot. Bonds4

About N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine

N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 80682562) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID80682562
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameN-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESCn1cc(CCNC2CS(=O)(=O)c3ccccc32)cn1
InChIInChI=1S/C14H17N3O2S/c1-17-9-11(8-16-17)6-7-15-13-10-20(18,19)14-5-3-2-4-12(13)14/h2-5,8-9,13,15H,6-7,10H2,1H3
InChIKeyAFYVPQQQCBKBOM-UHFFFAOYSA-N
XLogP1.08
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 61348494
N-[2-(2-fluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522927
N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine
CID 43522871
1,1-dioxo-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43761854
1,1-dioxo-N-pent-4-ynyl-2,3-dihydro-1-benzothiophen-3-amine
CID 114160013
N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1,3-dimethylpyrazol-4-amine
CID 102804742
2,2-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3H-1-benzofuran-3-amine
CID 106701281
N-[2-(1-methylpyrazol-4-yl)ethyl]cyclopentanamine
CID 112730166
N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carboxamide
CID 139011651
N-[2-(1-methylpyrazol-4-yl)ethyl]oxetan-3-amine
CID 80683078
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 106302337
N-[2-(1-methylpyrazol-4-yl)ethyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 80682877

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (CID 80682562) is N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is Cn1cc(CCNC2CS(=O)(=O)c3ccccc32)cn1.
What is the InChIKey of N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is AFYVPQQQCBKBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-17-9-11(8-16-17)6-7-15-13-10-20(18,19)14-5-3-2-4-12(13)14/h2-5,8-9,13,15H,6-7,10H2,1H3.
What are the key properties of N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 291.38 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 80682562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).