ethyl 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(benzoylcarbamothioylamino)imidazole-4-carboxylate

C22H26N4O7S — CID 88667184

IUPACethyl 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(benzoylcarbamothioylamino)imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C22H26N4O7S/c1-4-30-20(29)14-17(24-21(34)25-18(28)12-8-6-5-7-9-12)26(11-23-14)19-16-15(13(10-27)31-19)32-22(2,3)33-16/h5-9,11,13,15-16,19,27H,4,10H2,1-3H3,(H2,24,25,28,34)/t13-,15-,16-,19-/m1/s1
InChIKeyPTQDZVWJBUGNFX-NVQRDWNXSA-N
MW490.54 g/mol
LogP1.60
Rot. Bonds6

About ethyl 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(benzoylcarbamothioylamino)imidazole-4-carboxylate

ethyl 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(benzoylcarbamothioylamino)imidazole-4-carboxylate (PubChem CID 88667184) has the molecular formula C22H26N4O7S and a molecular weight of 490.54 g/mol. Its IUPAC name is ethyl 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(benzoylcarbamothioylamino)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(benzoylcarbamothioylamino)imidazole-4-carboxylate
PubChem CID88667184
Molecular FormulaC22H26N4O7S
Molecular Weight490.54 g/mol
Exact Mass490.15
IUPAC Nameethyl 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(benzoylcarbamothioylamino)imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C22H26N4O7S/c1-4-30-20(29)14-17(24-21(34)25-18(28)12-8-6-5-7-9-12)26(11-23-14)19-16-15(13(10-27)31-19)32-22(2,3)33-16/h5-9,11,13,15-16,19,27H,4,10H2,1-3H3,(H2,24,25,28,34)/t13-,15-,16-,19-/m1/s1
InChIKeyPTQDZVWJBUGNFX-NVQRDWNXSA-N
XLogP1.60
TPSA133.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(benzoylcarbamothioylamino)imidazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(benzoylcarbamothioylamino)imidazole-4-carboxylate?
The IUPAC name of ethyl 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(benzoylcarbamothioylamino)imidazole-4-carboxylate (CID 88667184) is ethyl 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(benzoylcarbamothioylamino)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(benzoylcarbamothioylamino)imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(benzoylcarbamothioylamino)imidazole-4-carboxylate is CCOC(=O)c1ncn([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1NC(=S)NC(=O)c1ccccc1.
What is the InChIKey of ethyl 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(benzoylcarbamothioylamino)imidazole-4-carboxylate?
The InChIKey is PTQDZVWJBUGNFX-NVQRDWNXSA-N. The full InChI is InChI=1S/C22H26N4O7S/c1-4-30-20(29)14-17(24-21(34)25-18(28)12-8-6-5-7-9-12)26(11-23-14)19-16-15(13(10-27)31-19)32-22(2,3)33-16/h5-9,11,13,15-16,19,27H,4,10H2,1-3H3,(H2,24,25,28,34)/t13-,15-,16-,19-/m1/s1.
What are the key properties of ethyl 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(benzoylcarbamothioylamino)imidazole-4-carboxylate?
ethyl 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(benzoylcarbamothioylamino)imidazole-4-carboxylate has a molecular weight of 490.54 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(benzoylcarbamothioylamino)imidazole-4-carboxylate is sourced from PubChem (CID 88667184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).