methyl 2-amino-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetate

C11H15NO2S — CID 22492045

IUPACmethyl 2-amino-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetate
SMILESCOC(=O)C(N)c1cc2c(s1)CCCC2
InChIInChI=1S/C11H15NO2S/c1-14-11(13)10(12)9-6-7-4-2-3-5-8(7)15-9/h6,10H,2-5,12H2,1H3
InChIKeyMERLTFCWASUQFR-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.80
Rot. Bonds2

About methyl 2-amino-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetate

methyl 2-amino-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetate (PubChem CID 22492045) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is methyl 2-amino-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-amino-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetate
PubChem CID22492045
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Namemethyl 2-amino-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetate
SMILESCOC(=O)C(N)c1cc2c(s1)CCCC2
InChIInChI=1S/C11H15NO2S/c1-14-11(13)10(12)9-6-7-4-2-3-5-8(7)15-9/h6,10H,2-5,12H2,1H3
InChIKeyMERLTFCWASUQFR-UHFFFAOYSA-N
XLogP1.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-amino-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetate with MolForge

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Related Compounds

4-methoxy-4-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-amine
CID 103031371
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)but-3-en-1-amine
CID 105003788
methyl 2-bromo-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoate
CID 103492597
(2S)-2-amino-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanol
CID 96746862
2-propan-2-yl-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 20542326
N-(1-methoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 78800338
1-methoxy-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-2-amine
CID 81301050
(3,5-dimethylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 115797432
1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pent-4-en-1-amine
CID 104987233
2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]ethanol
CID 81302192
(1R)-3-amino-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-ol
CID 96777587

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetate?
The IUPAC name of methyl 2-amino-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetate (CID 22492045) is methyl 2-amino-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetate.
What is the SMILES notation for methyl 2-amino-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetate?
The canonical SMILES for methyl 2-amino-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetate is COC(=O)C(N)c1cc2c(s1)CCCC2.
What is the InChIKey of methyl 2-amino-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetate?
The InChIKey is MERLTFCWASUQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-14-11(13)10(12)9-6-7-4-2-3-5-8(7)15-9/h6,10H,2-5,12H2,1H3.
What are the key properties of methyl 2-amino-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetate?
methyl 2-amino-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetate has a molecular weight of 225.31 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetate is sourced from PubChem (CID 22492045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).