methyl 2-[[2-(2,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C23H27NO8S — CID 5013717

IUPACmethyl 2-[[2-(2,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2cc(OC)c(OC)cc2OC)sc2c1CCCCC2
InChIInChI=1S/C23H27NO8S/c1-28-15-11-17(30-3)16(29-2)10-14(15)22(26)32-12-19(25)24-21-20(23(27)31-4)13-8-6-5-7-9-18(13)33-21/h10-11H,5-9,12H2,1-4H3,(H,24,25)
InChIKeyNQUCMLUDVRFSEV-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.62
Rot. Bonds8

About methyl 2-[[2-(2,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[[2-(2,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 5013717) has the molecular formula C23H27NO8S and a molecular weight of 477.54 g/mol. Its IUPAC name is methyl 2-[[2-(2,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID5013717
Molecular FormulaC23H27NO8S
Molecular Weight477.54 g/mol
Exact Mass477.15
IUPAC Namemethyl 2-[[2-(2,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2cc(OC)c(OC)cc2OC)sc2c1CCCCC2
InChIInChI=1S/C23H27NO8S/c1-28-15-11-17(30-3)16(29-2)10-14(15)22(26)32-12-19(25)24-21-20(23(27)31-4)13-8-6-5-7-9-18(13)33-21/h10-11H,5-9,12H2,1-4H3,(H,24,25)
InChIKeyNQUCMLUDVRFSEV-UHFFFAOYSA-N
XLogP3.62
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-(2,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 8753667
methyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2429905
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2416188
[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 8860202
methyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2367057
methyl 2-[[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4090137
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 3949374
methyl 2-[(2-aminoacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 39177869
methyl 2-[[2-(4-methylbenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16521463
methyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16539862
methyl 2-[[2-(2-chloro-4-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16529428
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 5013717) is methyl 2-[[2-(2,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)c2cc(OC)c(OC)cc2OC)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[[2-(2,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is NQUCMLUDVRFSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO8S/c1-28-15-11-17(30-3)16(29-2)10-14(15)22(26)32-12-19(25)24-21-20(23(27)31-4)13-8-6-5-7-9-18(13)33-21/h10-11H,5-9,12H2,1-4H3,(H,24,25).
What are the key properties of methyl 2-[[2-(2,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[[2-(2,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 477.54 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 5013717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).