dimethyl 5-amino-3-[(2-chloro-4-nitrophenoxy)methyl]thiophene-2,4-dicarboxylate

C15H13ClN2O7S — CID 7865847

IUPACdimethyl 5-amino-3-[(2-chloro-4-nitrophenoxy)methyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H13ClN2O7S/c1-23-14(19)11-8(12(15(20)24-2)26-13(11)17)6-25-10-4-3-7(18(21)22)5-9(10)16/h3-5H,6,17H2,1-2H3
InChIKeyOKXARXRIXOEYAZ-UHFFFAOYSA-N
MW400.80 g/mol
LogP3.04
Rot. Bonds6

About dimethyl 5-amino-3-[(2-chloro-4-nitrophenoxy)methyl]thiophene-2,4-dicarboxylate

dimethyl 5-amino-3-[(2-chloro-4-nitrophenoxy)methyl]thiophene-2,4-dicarboxylate (PubChem CID 7865847) has the molecular formula C15H13ClN2O7S and a molecular weight of 400.80 g/mol. Its IUPAC name is dimethyl 5-amino-3-[(2-chloro-4-nitrophenoxy)methyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-3-[(2-chloro-4-nitrophenoxy)methyl]thiophene-2,4-dicarboxylate
PubChem CID7865847
Molecular FormulaC15H13ClN2O7S
Molecular Weight400.80 g/mol
Exact Mass400.01
IUPAC Namedimethyl 5-amino-3-[(2-chloro-4-nitrophenoxy)methyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H13ClN2O7S/c1-23-14(19)11-8(12(15(20)24-2)26-13(11)17)6-25-10-4-3-7(18(21)22)5-9(10)16/h3-5H,6,17H2,1-2H3
InChIKeyOKXARXRIXOEYAZ-UHFFFAOYSA-N
XLogP3.04
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.80
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-amino-4-cyano-3-[(2-methoxy-5-nitrophenoxy)methyl]thiophene-2-carboxylate
CID 38897642
methyl 4-chloro-2-(2-chloro-4-nitrophenoxy)-1,3-thiazole-5-carboxylate
CID 61057861
2-O-methyl 4-O-propyl 5-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19461823
dimethyl 3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388292
3-[(2-chloro-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid
CID 63639492
methyl 2-[(2-chlorophenyl)methoxy]-5-nitrobenzoate
CID 91681745
2-(2-chloro-4-nitrophenoxy)-N-(2,5-dimethoxyphenyl)acetamide
CID 2513285
4-(2-chloro-4-nitrophenoxy)butan-2-one
CID 60666840
2-(2-chloro-4-nitrophenoxy)-N-ethylacetamide
CID 18074297
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
methyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate
CID 91681746
5-[(2-chloro-4-nitrophenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 63576481

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-[(2-chloro-4-nitrophenoxy)methyl]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-amino-3-[(2-chloro-4-nitrophenoxy)methyl]thiophene-2,4-dicarboxylate (CID 7865847) is dimethyl 5-amino-3-[(2-chloro-4-nitrophenoxy)methyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-3-[(2-chloro-4-nitrophenoxy)methyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-3-[(2-chloro-4-nitrophenoxy)methyl]thiophene-2,4-dicarboxylate is COC(=O)c1sc(N)c(C(=O)OC)c1COc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of dimethyl 5-amino-3-[(2-chloro-4-nitrophenoxy)methyl]thiophene-2,4-dicarboxylate?
The InChIKey is OKXARXRIXOEYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O7S/c1-23-14(19)11-8(12(15(20)24-2)26-13(11)17)6-25-10-4-3-7(18(21)22)5-9(10)16/h3-5H,6,17H2,1-2H3.
What are the key properties of dimethyl 5-amino-3-[(2-chloro-4-nitrophenoxy)methyl]thiophene-2,4-dicarboxylate?
dimethyl 5-amino-3-[(2-chloro-4-nitrophenoxy)methyl]thiophene-2,4-dicarboxylate has a molecular weight of 400.80 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-amino-3-[(2-chloro-4-nitrophenoxy)methyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 7865847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).