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

C13H15N3O2S — CID 61348494

IUPACN-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESCn1cc(CNC2CS(=O)(=O)c3ccccc32)cn1
InChIInChI=1S/C13H15N3O2S/c1-16-8-10(7-15-16)6-14-12-9-19(17,18)13-5-3-2-4-11(12)13/h2-5,7-8,12,14H,6,9H2,1H3
InChIKeyQXIBGFRSHSXYDR-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.04
Rot. Bonds3

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

N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 61348494) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID61348494
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC NameN-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESCn1cc(CNC2CS(=O)(=O)c3ccccc32)cn1
InChIInChI=1S/C13H15N3O2S/c1-16-8-10(7-15-16)6-14-12-9-19(17,18)13-5-3-2-4-11(12)13/h2-5,7-8,12,14H,6,9H2,1H3
InChIKeyQXIBGFRSHSXYDR-UHFFFAOYSA-N
XLogP1.04
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 80682562
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 106302337
N-(1H-imidazol-2-ylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 64530030
N-[(1-methylcyclopentyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 63822577
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-methyl-2-methylsulfonylpropyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 79559259
2,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-3H-1-benzofuran-3-amine
CID 106701041
2-methyl-N-[(1-methylpyrazol-4-yl)methyl]cyclobutan-1-amine
CID 130171522
1,1-dioxo-N-pent-4-ynyl-2,3-dihydro-1-benzothiophen-3-amine
CID 114160013
N-[(1-methylpyrazol-4-yl)methyl]bicyclo[3.1.0]hexan-3-amine
CID 130791747
N-[(1-methylpyrazol-4-yl)methyl]-1-phenylmethanamine;hydrochloride
CID 126966764
1-benzyl-N-[(1-methylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 86772207

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (CID 61348494) is N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is Cn1cc(CNC2CS(=O)(=O)c3ccccc32)cn1.
What is the InChIKey of N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is QXIBGFRSHSXYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-16-8-10(7-15-16)6-14-12-9-19(17,18)13-5-3-2-4-11(12)13/h2-5,7-8,12,14H,6,9H2,1H3.
What are the key properties of N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 277.35 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 61348494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).