ethyl 2-[ethyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetate

C15H21NO3S — CID 61021147

IUPACethyl 2-[ethyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESCCOC(=O)CN(CC)C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H21NO3S/c1-3-16(10-14(17)19-4-2)15(18)13-9-11-7-5-6-8-12(11)20-13/h9H,3-8,10H2,1-2H3
InChIKeyFYXQGGMOOOZZEU-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.65
Rot. Bonds5

About ethyl 2-[ethyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetate

ethyl 2-[ethyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetate (PubChem CID 61021147) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is ethyl 2-[ethyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[ethyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetate
PubChem CID61021147
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Nameethyl 2-[ethyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESCCOC(=O)CN(CC)C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H21NO3S/c1-3-16(10-14(17)19-4-2)15(18)13-9-11-7-5-6-8-12(11)20-13/h9H,3-8,10H2,1-2H3
InChIKeyFYXQGGMOOOZZEU-UHFFFAOYSA-N
XLogP2.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl(methyl)amino]acetate
CID 55003287
ethyl 2-[cyclopropyl(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)amino]acetate
CID 61410169
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 24553211
2-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802824
N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 18281791
2-ethoxy-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 115782877
N-(1-aminopropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119584997
N-ethyl-N-(piperidin-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 106626265
2-ethoxy-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
CID 115783007
2-ethoxyethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 78790264
ethyl 2-[ethyl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]acetate
CID 79978153
N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 24670488

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[ethyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetate?
The IUPAC name of ethyl 2-[ethyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetate (CID 61021147) is ethyl 2-[ethyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[ethyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetate?
The canonical SMILES for ethyl 2-[ethyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetate is CCOC(=O)CN(CC)C(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of ethyl 2-[ethyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetate?
The InChIKey is FYXQGGMOOOZZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-3-16(10-14(17)19-4-2)15(18)13-9-11-7-5-6-8-12(11)20-13/h9H,3-8,10H2,1-2H3.
What are the key properties of ethyl 2-[ethyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetate?
ethyl 2-[ethyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetate has a molecular weight of 295.40 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[ethyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 61021147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).