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

C20H22N2O5S — CID 17391419

IUPACmethyl 2-[[2-(2-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2ccccc2C(N)=O)sc2c1CCCCC2
InChIInChI=1S/C20H22N2O5S/c1-26-20(25)17-13-8-3-2-4-10-15(13)28-19(17)22-16(23)11-27-14-9-6-5-7-12(14)18(21)24/h5-7,9H,2-4,8,10-11H2,1H3,(H2,21,24)(H,22,23)
InChIKeyDZYXVFQBFLTQQE-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.92
Rot. Bonds6

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

methyl 2-[[2-(2-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 17391419) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is methyl 2-[[2-(2-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID17391419
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Namemethyl 2-[[2-(2-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2ccccc2C(N)=O)sc2c1CCCCC2
InChIInChI=1S/C20H22N2O5S/c1-26-20(25)17-13-8-3-2-4-10-15(13)28-19(17)22-16(23)11-27-14-9-6-5-7-12(14)18(21)24/h5-7,9H,2-4,8,10-11H2,1H3,(H2,21,24)(H,22,23)
InChIKeyDZYXVFQBFLTQQE-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-(2-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-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2429905
methyl 2-[[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8704786
methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1283063
methyl 2-[[2-(3-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55680652
methyl 2-[[2-(2-cyanophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2406284
methyl 2-[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1015321
2-[[2-(2-methoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28859146
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-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1002758
methyl 2-[[2-(2-ethoxyethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17122703
methyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2367057
methyl 2-[[2-(4-methoxyphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 978706

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 17391419) is methyl 2-[[2-(2-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)COc2ccccc2C(N)=O)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[[2-(2-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is DZYXVFQBFLTQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-26-20(25)17-13-8-3-2-4-10-15(13)28-19(17)22-16(23)11-27-14-9-6-5-7-12(14)18(21)24/h5-7,9H,2-4,8,10-11H2,1H3,(H2,21,24)(H,22,23).
What are the key properties of methyl 2-[[2-(2-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[[2-(2-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-(2-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 17391419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).