3-(1-benzothiophene-2-carbonyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one

C18H13NO4S2 — CID 90960605

IUPAC3-(1-benzothiophene-2-carbonyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
SMILESCN1C(C(=O)c2cc3ccccc3s2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H13NO4S2/c1-19-16(17(20)12-7-3-5-9-15(12)25(19,22)23)18(21)14-10-11-6-2-4-8-13(11)24-14/h2-10,16H,1H3
InChIKeyYMHJGEJMPASUOK-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.97
Rot. Bonds2

About 3-(1-benzothiophene-2-carbonyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one

3-(1-benzothiophene-2-carbonyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one (PubChem CID 90960605) has the molecular formula C18H13NO4S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-(1-benzothiophene-2-carbonyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name3-(1-benzothiophene-2-carbonyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
PubChem CID90960605
Molecular FormulaC18H13NO4S2
Molecular Weight371.44 g/mol
Exact Mass371.03
IUPAC Name3-(1-benzothiophene-2-carbonyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
SMILESCN1C(C(=O)c2cc3ccccc3s2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H13NO4S2/c1-19-16(17(20)12-7-3-5-9-15(12)25(19,22)23)18(21)14-10-11-6-2-4-8-13(11)24-14/h2-10,16H,1H3
InChIKeyYMHJGEJMPASUOK-UHFFFAOYSA-N
XLogP2.97
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzoic acid
CID 91369564
3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzamide
CID 90821398
3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzonitrile
CID 90866964
7-bromo-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 91016826
3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)phenyl]benzonitrile
CID 123439789
bis(1-benzothiophen-2-yl)methanone
CID 5330534
4-[[(3S)-2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl]amino]benzoic acid
CID 7767604
1-benzothiophen-2-yl-(2,4-dimethylpiperazin-1-yl)methanone
CID 71877088
2-methyl-N-[6-(methylcarbamoyl)-2-pyridinyl]-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxamide
CID 91045461
[5-(1-benzothiophene-2-carbonyl)thiophen-2-yl]-(1-benzothiophen-2-yl)methanone
CID 58875873
1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403286
1-benzothiophen-2-yl-(2-phenylcyclopropyl)methanone
CID 115813823

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophene-2-carbonyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The IUPAC name of 3-(1-benzothiophene-2-carbonyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one (CID 90960605) is 3-(1-benzothiophene-2-carbonyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for 3-(1-benzothiophene-2-carbonyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The canonical SMILES for 3-(1-benzothiophene-2-carbonyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one is CN1C(C(=O)c2cc3ccccc3s2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 3-(1-benzothiophene-2-carbonyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The InChIKey is YMHJGEJMPASUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4S2/c1-19-16(17(20)12-7-3-5-9-15(12)25(19,22)23)18(21)14-10-11-6-2-4-8-13(11)24-14/h2-10,16H,1H3.
What are the key properties of 3-(1-benzothiophene-2-carbonyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
3-(1-benzothiophene-2-carbonyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one has a molecular weight of 371.44 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophene-2-carbonyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 90960605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).