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

C22H26N2O7S — CID 55763203

IUPACmethyl 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(OC)c(OCC(N)=O)c(OC)c2)sc2c1CCCCC2
InChIInChI=1S/C22H26N2O7S/c1-28-14-9-12(10-15(29-2)19(14)31-11-17(23)25)20(26)24-21-18(22(27)30-3)13-7-5-4-6-8-16(13)32-21/h9-10H,4-8,11H2,1-3H3,(H2,23,25)(H,24,26)
InChIKeyRSLRYPILELWGMT-UHFFFAOYSA-N
MW462.52 g/mol
LogP2.94
Rot. Bonds8

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

methyl 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 55763203) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is methyl 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID55763203
Molecular FormulaC22H26N2O7S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Namemethyl 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(OC)c(OCC(N)=O)c(OC)c2)sc2c1CCCCC2
InChIInChI=1S/C22H26N2O7S/c1-28-14-9-12(10-15(29-2)19(14)31-11-17(23)25)20(26)24-21-18(22(27)30-3)13-7-5-4-6-8-16(13)32-21/h9-10H,4-8,11H2,1-3H3,(H2,23,25)(H,24,26)
InChIKeyRSLRYPILELWGMT-UHFFFAOYSA-N
XLogP2.94
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55538680
ethyl 2-[(3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1115914
2-[(3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1159707
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1167079
propyl 2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4626289
methyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2179603
methyl 2-[[2-(2,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5013717
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 24523023
propyl 2-[(3,5-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4167613
methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1282917
methyl 2-[[4-(4-ethoxyphenyl)-6,7-dimethoxynaphthalene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 45129108

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 55763203) is methyl 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cc(OC)c(OCC(N)=O)c(OC)c2)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is RSLRYPILELWGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-28-14-9-12(10-15(29-2)19(14)31-11-17(23)25)20(26)24-21-18(22(27)30-3)13-7-5-4-6-8-16(13)32-21/h9-10H,4-8,11H2,1-3H3,(H2,23,25)(H,24,26).
What are the key properties of methyl 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 462.52 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 55763203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).