ethyl (2S,3R)-5-(1H-benzimidazol-2-yl)-4-methyl-2-phenyl-2,3-dihydrothiophene-3-carboxylate

C21H20N2O2S — CID 10499011

IUPACethyl (2S,3R)-5-(1H-benzimidazol-2-yl)-4-methyl-2-phenyl-2,3-dihydrothiophene-3-carboxylate
SMILESCCOC(=O)[C@H]1C(C)=C(c2nc3ccccc3[nH]2)S[C@@H]1c1ccccc1
InChIInChI=1S/C21H20N2O2S/c1-3-25-21(24)17-13(2)18(26-19(17)14-9-5-4-6-10-14)20-22-15-11-7-8-12-16(15)23-20/h4-12,17,19H,3H2,1-2H3,(H,22,23)/t17-,19+/m0/s1
InChIKeyHKIURWNTMZXLRP-PKOBYXMFSA-N
MW364.47 g/mol
LogP4.96
Rot. Bonds4

About ethyl (2S,3R)-5-(1H-benzimidazol-2-yl)-4-methyl-2-phenyl-2,3-dihydrothiophene-3-carboxylate

ethyl (2S,3R)-5-(1H-benzimidazol-2-yl)-4-methyl-2-phenyl-2,3-dihydrothiophene-3-carboxylate (PubChem CID 10499011) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is ethyl (2S,3R)-5-(1H-benzimidazol-2-yl)-4-methyl-2-phenyl-2,3-dihydrothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-5-(1H-benzimidazol-2-yl)-4-methyl-2-phenyl-2,3-dihydrothiophene-3-carboxylate
PubChem CID10499011
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Nameethyl (2S,3R)-5-(1H-benzimidazol-2-yl)-4-methyl-2-phenyl-2,3-dihydrothiophene-3-carboxylate
SMILESCCOC(=O)[C@H]1C(C)=C(c2nc3ccccc3[nH]2)S[C@@H]1c1ccccc1
InChIInChI=1S/C21H20N2O2S/c1-3-25-21(24)17-13(2)18(26-19(17)14-9-5-4-6-10-14)20-22-15-11-7-8-12-16(15)23-20/h4-12,17,19H,3H2,1-2H3,(H,22,23)/t17-,19+/m0/s1
InChIKeyHKIURWNTMZXLRP-PKOBYXMFSA-N
XLogP4.96
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-5-(1H-benzimidazol-2-yl)-4-methyl-2-phenyl-2,3-dihydrothiophene-3-carboxylate?
The IUPAC name of ethyl (2S,3R)-5-(1H-benzimidazol-2-yl)-4-methyl-2-phenyl-2,3-dihydrothiophene-3-carboxylate (CID 10499011) is ethyl (2S,3R)-5-(1H-benzimidazol-2-yl)-4-methyl-2-phenyl-2,3-dihydrothiophene-3-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-5-(1H-benzimidazol-2-yl)-4-methyl-2-phenyl-2,3-dihydrothiophene-3-carboxylate?
The canonical SMILES for ethyl (2S,3R)-5-(1H-benzimidazol-2-yl)-4-methyl-2-phenyl-2,3-dihydrothiophene-3-carboxylate is CCOC(=O)[C@H]1C(C)=C(c2nc3ccccc3[nH]2)S[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (2S,3R)-5-(1H-benzimidazol-2-yl)-4-methyl-2-phenyl-2,3-dihydrothiophene-3-carboxylate?
The InChIKey is HKIURWNTMZXLRP-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-3-25-21(24)17-13(2)18(26-19(17)14-9-5-4-6-10-14)20-22-15-11-7-8-12-16(15)23-20/h4-12,17,19H,3H2,1-2H3,(H,22,23)/t17-,19+/m0/s1.
What are the key properties of ethyl (2S,3R)-5-(1H-benzimidazol-2-yl)-4-methyl-2-phenyl-2,3-dihydrothiophene-3-carboxylate?
ethyl (2S,3R)-5-(1H-benzimidazol-2-yl)-4-methyl-2-phenyl-2,3-dihydrothiophene-3-carboxylate has a molecular weight of 364.47 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-5-(1H-benzimidazol-2-yl)-4-methyl-2-phenyl-2,3-dihydrothiophene-3-carboxylate is sourced from PubChem (CID 10499011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).