ethyl 2-[[2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate

C21H23N3O5S2 — CID 21175983

IUPACethyl 2-[[2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3C2)sc(C)c1C
InChIInChI=1S/C21H23N3O5S2/c1-4-29-20(28)14-9(2)10(3)31-17(14)23-21(30)22-13(25)8-24-18(26)15-11-5-6-12(7-11)16(15)19(24)27/h5-6,11-12,15-16H,4,7-8H2,1-3H3,(H2,22,23,25,30)/t11-,12-,15-,16+/m1/s1
InChIKeyVSPVKBZENHXSEH-BHTHQVBYSA-N
MW461.57 g/mol
LogP2.16
Rot. Bonds5

About ethyl 2-[[2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 21175983) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is ethyl 2-[[2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID21175983
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Nameethyl 2-[[2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3C2)sc(C)c1C
InChIInChI=1S/C21H23N3O5S2/c1-4-29-20(28)14-9(2)10(3)31-17(14)23-21(30)22-13(25)8-24-18(26)15-11-5-6-12(7-11)16(15)19(24)27/h5-6,11-12,15-16H,4,7-8H2,1-3H3,(H2,22,23,25,30)/t11-,12-,15-,16+/m1/s1
InChIKeyVSPVKBZENHXSEH-BHTHQVBYSA-N
XLogP2.16
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 23306650
ethyl 2-[[2-[2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 51724113
(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 988888
ethyl 2-[[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate
CID 125145140
ethyl 3-[[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate
CID 98394290
ethyl 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 8728440
ethyl 2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 16544998
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 829701
2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 4659091
(1R,2S,3S,4S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 840176
(1R,2S,3S,4R)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98088116
ethyl 4,5-dimethyl-2-[(3-methylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 7939432

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate (CID 21175983) is ethyl 2-[[2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC(=O)CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3C2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is VSPVKBZENHXSEH-BHTHQVBYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-4-29-20(28)14-9(2)10(3)31-17(14)23-21(30)22-13(25)8-24-18(26)15-11-5-6-12(7-11)16(15)19(24)27/h5-6,11-12,15-16H,4,7-8H2,1-3H3,(H2,22,23,25,30)/t11-,12-,15-,16+/m1/s1.
What are the key properties of ethyl 2-[[2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 461.57 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 21175983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).