ethyl 2-[acetyl(methyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C14H19NO3S — CID 53475213

IUPACethyl 2-[acetyl(methyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N(C)C(C)=O)sc2c1CCCC2
InChIInChI=1S/C14H19NO3S/c1-4-18-14(17)12-10-7-5-6-8-11(10)19-13(12)15(3)9(2)16/h4-8H2,1-3H3
InChIKeyRERFMCGGGQYUDC-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.79
Rot. Bonds3

About ethyl 2-[acetyl(methyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[acetyl(methyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 53475213) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is ethyl 2-[acetyl(methyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[acetyl(methyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID53475213
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Nameethyl 2-[acetyl(methyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N(C)C(C)=O)sc2c1CCCC2
InChIInChI=1S/C14H19NO3S/c1-4-18-14(17)12-10-7-5-6-8-11(10)19-13(12)15(3)9(2)16/h4-8H2,1-3H3
InChIKeyRERFMCGGGQYUDC-UHFFFAOYSA-N
XLogP2.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-methylamino]propanoic acid
CID 82310148
ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22034334
N-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N-methylacetamide
CID 53475309
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-hydrazinyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 82056534
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2879508
ethyl 3-amino-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[b]thiopyran-4-carboxylate
CID 171987489
ethyl 2-(hydrazinecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 700601
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579
ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6371648

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[acetyl(methyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[acetyl(methyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 53475213) is ethyl 2-[acetyl(methyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[acetyl(methyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[acetyl(methyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N(C)C(C)=O)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[acetyl(methyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is RERFMCGGGQYUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-4-18-14(17)12-10-7-5-6-8-11(10)19-13(12)15(3)9(2)16/h4-8H2,1-3H3.
What are the key properties of ethyl 2-[acetyl(methyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[acetyl(methyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 281.38 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[acetyl(methyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 53475213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).