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

C23H26N2O5S — CID 75769441

IUPACethyl 2-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2(C)Oc3ccccc3N(CC)C2=O)sc2c1CCCC2
InChIInChI=1S/C23H26N2O5S/c1-4-25-15-11-7-8-12-16(15)30-23(3,22(25)28)21(27)24-19-18(20(26)29-5-2)14-10-6-9-13-17(14)31-19/h7-8,11-12H,4-6,9-10,13H2,1-3H3,(H,24,27)
InChIKeyOAYFNJGPJQPXJX-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.95
Rot. Bonds5

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

ethyl 2-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 75769441) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is ethyl 2-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID75769441
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Nameethyl 2-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2(C)Oc3ccccc3N(CC)C2=O)sc2c1CCCC2
InChIInChI=1S/C23H26N2O5S/c1-4-25-15-11-7-8-12-16(15)30-23(3,22(25)28)21(27)24-19-18(20(26)29-5-2)14-10-6-9-13-17(14)31-19/h7-8,11-12H,4-6,9-10,13H2,1-3H3,(H,24,27)
InChIKeyOAYFNJGPJQPXJX-UHFFFAOYSA-N
XLogP3.95
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769445
4-ethyl-2-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769444
ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2066146
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl 2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5061210
N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769555
ethyl 2-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 20907169
ethyl 2-(2,3-dihydroindole-1-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19686672
ethyl 2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 11561051
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 75769441) is ethyl 2-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C2(C)Oc3ccccc3N(CC)C2=O)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is OAYFNJGPJQPXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-4-25-15-11-7-8-12-16(15)30-23(3,22(25)28)21(27)24-19-18(20(26)29-5-2)14-10-6-9-13-17(14)31-19/h7-8,11-12H,4-6,9-10,13H2,1-3H3,(H,24,27).
What are the key properties of ethyl 2-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 442.54 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 75769441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).