2-ethyl-5-methoxy-N-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine

C12H17NO3S — CID 64661442

IUPAC2-ethyl-5-methoxy-N-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESCCC1C(NC)c2cc(OC)ccc2S1(=O)=O
InChIInChI=1S/C12H17NO3S/c1-4-10-12(13-2)9-7-8(16-3)5-6-11(9)17(10,14)15/h5-7,10,12-13H,4H2,1-3H3
InChIKeyHEXHZUVRWXUQDS-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.52
Rot. Bonds3

About 2-ethyl-5-methoxy-N-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine

2-ethyl-5-methoxy-N-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 64661442) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-ethyl-5-methoxy-N-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound Name2-ethyl-5-methoxy-N-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID64661442
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-ethyl-5-methoxy-N-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESCCC1C(NC)c2cc(OC)ccc2S1(=O)=O
InChIInChI=1S/C12H17NO3S/c1-4-10-12(13-2)9-7-8(16-3)5-6-11(9)17(10,14)15/h5-7,10,12-13H,4H2,1-3H3
InChIKeyHEXHZUVRWXUQDS-UHFFFAOYSA-N
XLogP1.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-6-methoxy-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 79413855
6-methoxy-N,2,3-trimethyl-2,3-dihydro-1H-inden-1-amine
CID 79726730
7-methoxy-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
CID 43539367
6-methoxy-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43539369
2-ethyl-6-methoxy-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84630075
N-cyclopropyl-6-methoxy-2-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43539375
1-[(2R,3R)-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]-4,4,4-trifluorobutan-2-ol
CID 57016378
2-butan-2-ylsulfonyl-6-methoxy-N-methyl-2,3-dihydro-1H-inden-1-amine
CID 79375426
(4R)-6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide
CID 155089073
6-methoxy-N-methyl-2-(2-methylsulfonylethylsulfanyl)-2,3-dihydro-1H-inden-1-amine
CID 79375427
4-[(2R,3R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]butan-2-ol
CID 54350504
(7-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)methanol
CID 84636572

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methoxy-N-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of 2-ethyl-5-methoxy-N-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (CID 64661442) is 2-ethyl-5-methoxy-N-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for 2-ethyl-5-methoxy-N-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for 2-ethyl-5-methoxy-N-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is CCC1C(NC)c2cc(OC)ccc2S1(=O)=O.
What is the InChIKey of 2-ethyl-5-methoxy-N-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is HEXHZUVRWXUQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-4-10-12(13-2)9-7-8(16-3)5-6-11(9)17(10,14)15/h5-7,10,12-13H,4H2,1-3H3.
What are the key properties of 2-ethyl-5-methoxy-N-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
2-ethyl-5-methoxy-N-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 255.34 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methoxy-N-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 64661442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).