[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C19H21NO4S — CID 7623334

IUPAC[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCOc1ccccc1CNC(=O)COC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C19H21NO4S/c1-23-15-8-4-2-7-14(15)11-20-18(21)12-24-19(22)17-10-13-6-3-5-9-16(13)25-17/h2,4,7-8,10H,3,5-6,9,11-12H2,1H3,(H,20,21)
InChIKeyGDFNRPXPYVAIEZ-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.11
Rot. Bonds6

About [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7623334) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID7623334
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCOc1ccccc1CNC(=O)COC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C19H21NO4S/c1-23-15-8-4-2-7-14(15)11-20-18(21)12-24-19(22)17-10-13-6-3-5-9-16(13)25-17/h2,4,7-8,10H,3,5-6,9,11-12H2,1H3,(H,20,21)
InChIKeyGDFNRPXPYVAIEZ-UHFFFAOYSA-N
XLogP3.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615873
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291832
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623207
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7649958
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623879
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651339
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352088
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352102
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615890
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7650093
N-[(2-methoxyphenyl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 18189509
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8877888

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7623334) is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is COc1ccccc1CNC(=O)COC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is GDFNRPXPYVAIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-23-15-8-4-2-7-14(15)11-20-18(21)12-24-19(22)17-10-13-6-3-5-9-16(13)25-17/h2,4,7-8,10H,3,5-6,9,11-12H2,1H3,(H,20,21).
What are the key properties of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7623334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).