methyl 2-[[5-(4-methoxy-2-nitrophenyl)furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

C20H18N2O7S — CID 43840710

IUPACmethyl 2-[[5-(4-methoxy-2-nitrophenyl)furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)sc(C)c1C
InChIInChI=1S/C20H18N2O7S/c1-10-11(2)30-19(17(10)20(24)28-4)21-18(23)16-8-7-15(29-16)13-6-5-12(27-3)9-14(13)22(25)26/h5-9H,1-4H3,(H,21,23)
InChIKeyXQRHOLVRGCAMGZ-UHFFFAOYSA-N
MW430.44 g/mol
LogP4.58
Rot. Bonds6

About methyl 2-[[5-(4-methoxy-2-nitrophenyl)furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[5-(4-methoxy-2-nitrophenyl)furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 43840710) has the molecular formula C20H18N2O7S and a molecular weight of 430.44 g/mol. Its IUPAC name is methyl 2-[[5-(4-methoxy-2-nitrophenyl)furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-(4-methoxy-2-nitrophenyl)furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID43840710
Molecular FormulaC20H18N2O7S
Molecular Weight430.44 g/mol
Exact Mass430.08
IUPAC Namemethyl 2-[[5-(4-methoxy-2-nitrophenyl)furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)sc(C)c1C
InChIInChI=1S/C20H18N2O7S/c1-10-11(2)30-19(17(10)20(24)28-4)21-18(23)16-8-7-15(29-16)13-6-5-12(27-3)9-14(13)22(25)26/h5-9H,1-4H3,(H,21,23)
InChIKeyXQRHOLVRGCAMGZ-UHFFFAOYSA-N
XLogP4.58
TPSA120.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxy-2-nitrophenyl)-N-(4-methoxyphenyl)furan-2-carboxamide
CID 7465119
N-(2,3-dimethylphenyl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 43840667
5-(4-methoxy-2-nitrophenyl)-N-(2-methylphenyl)furan-2-carboxamide
CID 7465117
N-cyclopentyl-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 7465174
5-(4-methoxy-2-nitrophenyl)furan-2-carbonyl chloride
CID 17274075
N-(5-bromo-3-methyl-2-pyridinyl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 43840692
methyl 2-[(5-aminofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 82344409
methyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 705597
N-(4-bromo-2-fluorophenyl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 43840683
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 43840707
N-[2-(4-methoxyphenyl)ethyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide
CID 9150497
ethyl 4,5-dimethyl-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate
CID 896051

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4-methoxy-2-nitrophenyl)furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[5-(4-methoxy-2-nitrophenyl)furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 43840710) is methyl 2-[[5-(4-methoxy-2-nitrophenyl)furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-(4-methoxy-2-nitrophenyl)furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[5-(4-methoxy-2-nitrophenyl)furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)sc(C)c1C.
What is the InChIKey of methyl 2-[[5-(4-methoxy-2-nitrophenyl)furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is XQRHOLVRGCAMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7S/c1-10-11(2)30-19(17(10)20(24)28-4)21-18(23)16-8-7-15(29-16)13-6-5-12(27-3)9-14(13)22(25)26/h5-9H,1-4H3,(H,21,23).
What are the key properties of methyl 2-[[5-(4-methoxy-2-nitrophenyl)furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[5-(4-methoxy-2-nitrophenyl)furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 430.44 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(4-methoxy-2-nitrophenyl)furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 43840710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).