ethyl 5-acetyl-2-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate

C22H19ClN2O8S — CID 19459477

IUPACethyl 5-acetyl-2-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(COc3cc([N+](=O)[O-])ccc3Cl)o2)sc(C(C)=O)c1C
InChIInChI=1S/C22H19ClN2O8S/c1-4-31-22(28)18-11(2)19(12(3)26)34-21(18)24-20(27)16-8-6-14(33-16)10-32-17-9-13(25(29)30)5-7-15(17)23/h5-9H,4,10H2,1-3H3,(H,24,27)
InChIKeyUAASPYOQGUPOOS-UHFFFAOYSA-N
MW506.92 g/mol
LogP5.42
Rot. Bonds9

About ethyl 5-acetyl-2-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 19459477) has the molecular formula C22H19ClN2O8S and a molecular weight of 506.92 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID19459477
Molecular FormulaC22H19ClN2O8S
Molecular Weight506.92 g/mol
Exact Mass506.06
IUPAC Nameethyl 5-acetyl-2-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(COc3cc([N+](=O)[O-])ccc3Cl)o2)sc(C(C)=O)c1C
InChIInChI=1S/C22H19ClN2O8S/c1-4-31-22(28)18-11(2)19(12(3)26)34-21(18)24-20(27)16-8-6-14(33-16)10-32-17-9-13(25(29)30)5-7-15(17)23/h5-9H,4,10H2,1-3H3,(H,24,27)
InChIKeyUAASPYOQGUPOOS-UHFFFAOYSA-N
XLogP5.42
TPSA137.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.92
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 5-acetyl-2-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-acetyl-4-methyl-2-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
CID 19415489
2-O-methyl 4-O-propyl 5-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19461823
propan-2-yl 5-carbamoyl-2-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19461825
ethyl 5-acetyl-4-methyl-2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
CID 19465611
ethyl 5-acetyl-2-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19455219
ethyl 4,5-dimethyl-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
CID 19461264
ethyl 2-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19463739
2-O-ethyl 4-O-propyl 5-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19452922
2-O-ethyl 4-O-propyl 3-methyl-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19415497
5-[(2-chloro-5-nitrophenoxy)methyl]-N-(2-fluoro-5-methylphenyl)furan-2-carboxamide
CID 19459513
ethyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19417005
5-[(2-chloro-5-nitrophenoxy)methyl]-N-(3,4-dichlorophenyl)furan-2-carboxamide
CID 19459453

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate (CID 19459477) is ethyl 5-acetyl-2-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(COc3cc([N+](=O)[O-])ccc3Cl)o2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is UAASPYOQGUPOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O8S/c1-4-31-22(28)18-11(2)19(12(3)26)34-21(18)24-20(27)16-8-6-14(33-16)10-32-17-9-13(25(29)30)5-7-15(17)23/h5-9H,4,10H2,1-3H3,(H,24,27).
What are the key properties of ethyl 5-acetyl-2-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 506.92 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19459477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).