methyl 4-(2-chlorophenyl)-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate

C20H15ClN2O6S — CID 24569407

IUPACmethyl 4-(2-chlorophenyl)-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H15ClN2O6S/c1-28-20(25)18-13(12-6-2-3-7-14(12)21)11-30-19(18)22-17(24)10-29-16-9-5-4-8-15(16)23(26)27/h2-9,11H,10H2,1H3,(H,22,24)
InChIKeyKRNNDPYOQWOIMU-UHFFFAOYSA-N
MW446.87 g/mol
LogP4.78
Rot. Bonds7

About methyl 4-(2-chlorophenyl)-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate

methyl 4-(2-chlorophenyl)-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate (PubChem CID 24569407) has the molecular formula C20H15ClN2O6S and a molecular weight of 446.87 g/mol. Its IUPAC name is methyl 4-(2-chlorophenyl)-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chlorophenyl)-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
PubChem CID24569407
Molecular FormulaC20H15ClN2O6S
Molecular Weight446.87 g/mol
Exact Mass446.03
IUPAC Namemethyl 4-(2-chlorophenyl)-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H15ClN2O6S/c1-28-20(25)18-13(12-6-2-3-7-14(12)21)11-30-19(18)22-17(24)10-29-16-9-5-4-8-15(16)23(26)27/h2-9,11H,10H2,1H3,(H,22,24)
InChIKeyKRNNDPYOQWOIMU-UHFFFAOYSA-N
XLogP4.78
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', '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

4-[[4-(2-chlorophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate
CID 4217639
methyl 4-(2-chlorophenyl)-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]thiophene-3-carboxylate
CID 24569214
methyl 4-(2-chlorophenyl)-2-[[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 24571172
methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1283063
ethyl 4-cyclopropyl-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 7819088
N-(5-chloro-9,10-dioxoanthracen-1-yl)-2-(2-nitrophenoxy)acetamide
CID 4560277
methyl 4-(2-chlorophenyl)-2-[(2-thiomorpholin-4-ylacetyl)amino]thiophene-3-carboxylate
CID 56524891
ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2382749
N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 7751407
ethyl 2-acetamido-4-(2-chlorophenyl)thiophene-3-carboxylate
CID 2354399
2-(2-chlorophenoxy)-N-(2-nitrophenyl)acetamide
CID 2903228
ethyl 2-[[2-(2-chlorophenoxy)acetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate
CID 3430221

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chlorophenyl)-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(2-chlorophenyl)-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate (CID 24569407) is methyl 4-(2-chlorophenyl)-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(2-chlorophenyl)-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(2-chlorophenyl)-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 4-(2-chlorophenyl)-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is KRNNDPYOQWOIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O6S/c1-28-20(25)18-13(12-6-2-3-7-14(12)21)11-30-19(18)22-17(24)10-29-16-9-5-4-8-15(16)23(26)27/h2-9,11H,10H2,1H3,(H,22,24).
What are the key properties of methyl 4-(2-chlorophenyl)-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate?
methyl 4-(2-chlorophenyl)-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 446.87 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chlorophenyl)-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 24569407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).