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

C21H21N3O7S — CID 2563661

IUPACethyl 2-[[(2S)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)[C@H](CC(C)C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C21H21N3O7S/c1-4-31-21(28)13-8-9-32-18(13)22-17(25)15(10-11(2)3)23-19(26)12-6-5-7-14(24(29)30)16(12)20(23)27/h5-9,11,15H,4,10H2,1-3H3,(H,22,25)/t15-/m0/s1
InChIKeyLGXRWXOUPDJTRH-HNNXBMFYSA-N
MW459.48 g/mol
LogP3.48
Rot. Bonds8

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

ethyl 2-[[(2S)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]amino]thiophene-3-carboxylate (PubChem CID 2563661) has the molecular formula C21H21N3O7S and a molecular weight of 459.48 g/mol. Its IUPAC name is ethyl 2-[[(2S)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]amino]thiophene-3-carboxylate
PubChem CID2563661
Molecular FormulaC21H21N3O7S
Molecular Weight459.48 g/mol
Exact Mass459.11
IUPAC Nameethyl 2-[[(2S)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)[C@H](CC(C)C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C21H21N3O7S/c1-4-31-21(28)13-8-9-32-18(13)22-17(25)15(10-11(2)3)23-19(26)12-6-5-7-14(24(29)30)16(12)20(23)27/h5-9,11,15H,4,10H2,1-3H3,(H,22,25)/t15-/m0/s1
InChIKeyLGXRWXOUPDJTRH-HNNXBMFYSA-N
XLogP3.48
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.48
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(furan-2-yl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]thiophene-3-carboxylate
CID 55942796
ethyl 4-(2-methylpropyl)-2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]thiophene-3-carboxylate
CID 42969445
[2-(cyclohexylamino)-2-oxoethyl] (2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoate
CID 30552903
N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 130431914
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylhexanamide
CID 40548160
ethyl 2-[[5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55336793
ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98290929
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 2059635
ethyl 2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 7164073
N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55363265
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-5-methylhexanoyl]amino]-5-methylthiophene-3-carboxylate
CID 23882744
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7067637

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2S)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]amino]thiophene-3-carboxylate (CID 2563661) is ethyl 2-[[(2S)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2S)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1ccsc1NC(=O)[C@H](CC(C)C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of ethyl 2-[[(2S)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]amino]thiophene-3-carboxylate?
The InChIKey is LGXRWXOUPDJTRH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N3O7S/c1-4-31-21(28)13-8-9-32-18(13)22-17(25)15(10-11(2)3)23-19(26)12-6-5-7-14(24(29)30)16(12)20(23)27/h5-9,11,15H,4,10H2,1-3H3,(H,22,25)/t15-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]amino]thiophene-3-carboxylate?
ethyl 2-[[(2S)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]amino]thiophene-3-carboxylate has a molecular weight of 459.48 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2563661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).