dimethyl 5-amino-3-[[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate

C22H23NO8S — CID 2570698

IUPACdimethyl 5-amino-3-[[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1oc2ccccc2c1COC(C)C
InChIInChI=1S/C22H23NO8S/c1-11(2)29-9-13-12-7-5-6-8-15(12)31-17(13)21(25)30-10-14-16(20(24)27-3)19(23)32-18(14)22(26)28-4/h5-8,11H,9-10,23H2,1-4H3
InChIKeyRNMWGRZWECJNTM-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.93
Rot. Bonds8

About dimethyl 5-amino-3-[[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate

dimethyl 5-amino-3-[[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate (PubChem CID 2570698) has the molecular formula C22H23NO8S and a molecular weight of 461.49 g/mol. Its IUPAC name is dimethyl 5-amino-3-[[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-3-[[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate
PubChem CID2570698
Molecular FormulaC22H23NO8S
Molecular Weight461.49 g/mol
Exact Mass461.11
IUPAC Namedimethyl 5-amino-3-[[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1oc2ccccc2c1COC(C)C
InChIInChI=1S/C22H23NO8S/c1-11(2)29-9-13-12-7-5-6-8-15(12)31-17(13)21(25)30-10-14-16(20(24)27-3)19(23)32-18(14)22(26)28-4/h5-8,11H,9-10,23H2,1-4H3
InChIKeyRNMWGRZWECJNTM-UHFFFAOYSA-N
XLogP3.93
TPSA127.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 5-amino-3-[[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate with MolForge

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Related Compounds

(3-nitrophenyl)methyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 55312482
dimethyl 5-amino-3-[(5-bromofuran-2-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 18777113
ethyl 3-[(4-methoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560150
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 55312311
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 6158280
ethyl 3-[(3,5-dimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560186
dimethyl 5-amino-3-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 51581817
N-(3-hydroxybutyl)-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide
CID 111433556
ethyl 3-[(5-methylthiophene-2-carbonyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560148
N-(4-hydroxycyclohexyl)-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide
CID 110877068
(2,5-dimethoxyphenyl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8858351
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 55312518

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-[[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-amino-3-[[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate (CID 2570698) is dimethyl 5-amino-3-[[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-3-[[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-3-[[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate is COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1oc2ccccc2c1COC(C)C.
What is the InChIKey of dimethyl 5-amino-3-[[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate?
The InChIKey is RNMWGRZWECJNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO8S/c1-11(2)29-9-13-12-7-5-6-8-15(12)31-17(13)21(25)30-10-14-16(20(24)27-3)19(23)32-18(14)22(26)28-4/h5-8,11H,9-10,23H2,1-4H3.
What are the key properties of dimethyl 5-amino-3-[[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate?
dimethyl 5-amino-3-[[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate has a molecular weight of 461.49 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-amino-3-[[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2570698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).