ethyl 4-(furan-2-yl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]thiophene-3-carboxylate

C22H17N3O8S — CID 55942796

IUPACethyl 4-(furan-2-yl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccco2)csc1NC(=O)[C@H](C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C22H17N3O8S/c1-3-32-22(29)17-13(15-8-5-9-33-15)10-34-19(17)23-18(26)11(2)24-20(27)12-6-4-7-14(25(30)31)16(12)21(24)28/h4-11H,3H2,1-2H3,(H,23,26)/t11-/m0/s1
InChIKeyWFHMKVWKLWDHPR-NSHDSACASA-N
MW483.46 g/mol
LogP3.72
Rot. Bonds7

About ethyl 4-(furan-2-yl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]thiophene-3-carboxylate

ethyl 4-(furan-2-yl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]thiophene-3-carboxylate (PubChem CID 55942796) has the molecular formula C22H17N3O8S and a molecular weight of 483.46 g/mol. Its IUPAC name is ethyl 4-(furan-2-yl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(furan-2-yl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]thiophene-3-carboxylate
PubChem CID55942796
Molecular FormulaC22H17N3O8S
Molecular Weight483.46 g/mol
Exact Mass483.07
IUPAC Nameethyl 4-(furan-2-yl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccco2)csc1NC(=O)[C@H](C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C22H17N3O8S/c1-3-32-22(29)17-13(15-8-5-9-33-15)10-34-19(17)23-18(26)11(2)24-20(27)12-6-4-7-14(25(30)31)16(12)21(24)28/h4-11H,3H2,1-2H3,(H,23,26)/t11-/m0/s1
InChIKeyWFHMKVWKLWDHPR-NSHDSACASA-N
XLogP3.72
TPSA149.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.46
LogP ≤ 53.72
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(furan-2-yl)-2-[(4-methoxy-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1014924
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ethyl 4-(furan-2-yl)-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 16958710
ethyl 4-(2-methylpropyl)-2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]thiophene-3-carboxylate
CID 42969445
ethyl 4-(4-bromophenyl)-2-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-3-carboxylate
CID 19184168
ethyl 2-[[5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55336793
N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
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ethyl 4-(furan-2-yl)-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 4793962
ethyl 4-(furan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 5150893
N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55333968
ethyl 4-(furan-2-yl)-2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]thiophene-3-carboxylate
CID 55550625
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(furan-2-yl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(furan-2-yl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]thiophene-3-carboxylate (CID 55942796) is ethyl 4-(furan-2-yl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(furan-2-yl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(furan-2-yl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccco2)csc1NC(=O)[C@H](C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of ethyl 4-(furan-2-yl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]thiophene-3-carboxylate?
The InChIKey is WFHMKVWKLWDHPR-NSHDSACASA-N. The full InChI is InChI=1S/C22H17N3O8S/c1-3-32-22(29)17-13(15-8-5-9-33-15)10-34-19(17)23-18(26)11(2)24-20(27)12-6-4-7-14(25(30)31)16(12)21(24)28/h4-11H,3H2,1-2H3,(H,23,26)/t11-/m0/s1.
What are the key properties of ethyl 4-(furan-2-yl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]thiophene-3-carboxylate?
ethyl 4-(furan-2-yl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]thiophene-3-carboxylate has a molecular weight of 483.46 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(furan-2-yl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 55942796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).