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

C20H22N2O5S — CID 55680652

IUPACmethyl 2-[[2-(3-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2cccc(C(N)=O)c2)sc2c1CCCCC2
InChIInChI=1S/C20H22N2O5S/c1-26-20(25)17-14-8-3-2-4-9-15(14)28-19(17)22-16(23)11-27-13-7-5-6-12(10-13)18(21)24/h5-7,10H,2-4,8-9,11H2,1H3,(H2,21,24)(H,22,23)
InChIKeyJDYFXXYTQUVDNX-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.92
Rot. Bonds6

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

methyl 2-[[2-(3-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 55680652) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is methyl 2-[[2-(3-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID55680652
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Namemethyl 2-[[2-(3-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2cccc(C(N)=O)c2)sc2c1CCCCC2
InChIInChI=1S/C20H22N2O5S/c1-26-20(25)17-14-8-3-2-4-9-15(14)28-19(17)22-16(23)11-27-13-7-5-6-12(10-13)18(21)24/h5-7,10H,2-4,8-9,11H2,1H3,(H2,21,24)(H,22,23)
InChIKeyJDYFXXYTQUVDNX-UHFFFAOYSA-N
XLogP2.92
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 2-[[2-(2-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17391419
methyl 2-[[2-(4-cyanophenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 7818567
methyl 2-[[2-(4-methoxyphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 978706
methyl 2-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1002758
methyl 2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051175
2-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 732279
methyl 2-[[2-(4-cyanophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16540646
2-[[2-(3-methoxyphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860277
methyl 2-[[2-(4-bromophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2789289
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
methyl 2-[[3-(2-phenylethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17134312
methyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2429905

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(3-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 55680652) is methyl 2-[[2-(3-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(3-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)COc2cccc(C(N)=O)c2)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[[2-(3-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is JDYFXXYTQUVDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-26-20(25)17-14-8-3-2-4-9-15(14)28-19(17)22-16(23)11-27-13-7-5-6-12(10-13)18(21)24/h5-7,10H,2-4,8-9,11H2,1H3,(H2,21,24)(H,22,23).
What are the key properties of methyl 2-[[2-(3-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[[2-(3-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 55680652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).