[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H26N2O5S — CID 18091095

IUPAC[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOc1ccc(NC(=O)C(C)OC(=O)c2c(NC(C)=O)sc3c2CCCC3)cc1
InChIInChI=1S/C22H26N2O5S/c1-4-28-16-11-9-15(10-12-16)24-20(26)13(2)29-22(27)19-17-7-5-6-8-18(17)30-21(19)23-14(3)25/h9-13H,4-8H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyLGAUIOCDHMXJMG-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.17
Rot. Bonds7

About [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18091095) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID18091095
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOc1ccc(NC(=O)C(C)OC(=O)c2c(NC(C)=O)sc3c2CCCC3)cc1
InChIInChI=1S/C22H26N2O5S/c1-4-28-16-11-9-15(10-12-16)24-20(26)13(2)29-22(27)19-17-7-5-6-8-18(17)30-21(19)23-14(3)25/h9-13H,4-8H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyLGAUIOCDHMXJMG-UHFFFAOYSA-N
XLogP4.17
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3892618
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2094892
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7940201
N-(4-ethoxyphenyl)-2-(2-methylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1106417
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42975683
[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18085368
propan-2-yl 2-[[(2S)-2-(4-ethylphenoxy)propanoyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
CID 28721711
ethyl 2-[2-(2-methylbenzoyl)oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4837792
2-[(4-ethoxybenzoyl)amino]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7475029
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7940188
propan-2-yl 2-[[5-[(4-ethoxyphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19413274
N-[3-[(4-ethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-4-carboxamide
CID 2854375

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18091095) is [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOc1ccc(NC(=O)C(C)OC(=O)c2c(NC(C)=O)sc3c2CCCC3)cc1.
What is the InChIKey of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is LGAUIOCDHMXJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-4-28-16-11-9-15(10-12-16)24-20(26)13(2)29-22(27)19-17-7-5-6-8-18(17)30-21(19)23-14(3)25/h9-13H,4-8H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18091095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).