(5-amino-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone

C14H16N2O3S2 — CID 102882239

IUPAC(5-amino-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC1CS(=O)(=O)CCN1C(=O)c1cc2cc(N)ccc2s1
InChIInChI=1S/C14H16N2O3S2/c1-9-8-21(18,19)5-4-16(9)14(17)13-7-10-6-11(15)2-3-12(10)20-13/h2-3,6-7,9H,4-5,8,15H2,1H3
InChIKeyHWEMFBYLBBQQBU-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.74
Rot. Bonds1

About (5-amino-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone

(5-amino-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 102882239) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is (5-amino-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name(5-amino-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID102882239
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Name(5-amino-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC1CS(=O)(=O)CCN1C(=O)c1cc2cc(N)ccc2s1
InChIInChI=1S/C14H16N2O3S2/c1-9-8-21(18,19)5-4-16(9)14(17)13-7-10-6-11(15)2-3-12(10)20-13/h2-3,6-7,9H,4-5,8,15H2,1H3
InChIKeyHWEMFBYLBBQQBU-UHFFFAOYSA-N
XLogP1.74
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-aminophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103811859
(5-amino-2-bromophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882272
(5-amino-2-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882268
(7-methyl-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 136566644
(5-amino-1-benzothiophen-2-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104957650
(5-amino-1-benzothiophen-2-yl)-(azocan-1-yl)methanone
CID 61094330
(5-amino-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106666929
(5-amino-1-benzothiophen-2-yl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114677503
(4-amino-1H-pyrrol-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882270
(4-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882172
(4-amino-1-propan-2-ylpyrrol-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882198
1-benzothiophen-2-yl-(2,4-dimethylpiperazin-1-yl)methanone
CID 71877088

Frequently Asked Questions

What is the IUPAC name of (5-amino-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of (5-amino-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 102882239) is (5-amino-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for (5-amino-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for (5-amino-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone is CC1CS(=O)(=O)CCN1C(=O)c1cc2cc(N)ccc2s1.
What is the InChIKey of (5-amino-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is HWEMFBYLBBQQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-9-8-21(18,19)5-4-16(9)14(17)13-7-10-6-11(15)2-3-12(10)20-13/h2-3,6-7,9H,4-5,8,15H2,1H3.
What are the key properties of (5-amino-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
(5-amino-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 324.43 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 102882239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).