ethyl 2-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H21ClN2O5S — CID 1284908

IUPACethyl 2-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)sc2c1CCCC2
InChIInChI=1S/C21H21ClN2O5S/c1-2-28-21(27)19-13-5-3-4-6-16(13)30-20(19)23-17(25)10-24-14-9-12(22)7-8-15(14)29-11-18(24)26/h7-9H,2-6,10-11H2,1H3,(H,23,25)
InChIKeyOEIVWKDHDRDKQL-UHFFFAOYSA-N
MW448.93 g/mol
LogP3.82
Rot. Bonds5

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

ethyl 2-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1284908) has the molecular formula C21H21ClN2O5S and a molecular weight of 448.93 g/mol. Its IUPAC name is ethyl 2-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1284908
Molecular FormulaC21H21ClN2O5S
Molecular Weight448.93 g/mol
Exact Mass448.09
IUPAC Nameethyl 2-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)sc2c1CCCC2
InChIInChI=1S/C21H21ClN2O5S/c1-2-28-21(27)19-13-5-3-4-6-16(13)30-20(19)23-17(25)10-24-14-9-12(22)7-8-15(14)29-11-18(24)26/h7-9H,2-6,10-11H2,1H3,(H,23,25)
InChIKeyOEIVWKDHDRDKQL-UHFFFAOYSA-N
XLogP3.82
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41107755
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5116116
ethyl 2-[[2-[(4-chlorophenyl)methylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 11837269
ethyl 2-[[2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43953630
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,5-dimethylphenyl)acetamide
CID 967788
ethyl 2-[[2-[(2R,6S)-2,6-dimethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2148242
ethyl 2-[3-(2,4-dichlorophenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 100606539
ethyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 22199763
ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 987080
ethyl 2-[3-(4-chlorophenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19220872
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 31065986
ethyl 2-[[2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4168771

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1284908) is ethyl 2-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is OEIVWKDHDRDKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5S/c1-2-28-21(27)19-13-5-3-4-6-16(13)30-20(19)23-17(25)10-24-14-9-12(22)7-8-15(14)29-11-18(24)26/h7-9H,2-6,10-11H2,1H3,(H,23,25).
What are the key properties of ethyl 2-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 448.93 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1284908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).