N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

C16H18FN3O2S — CID 99616685

IUPACN-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H]2OCC[C@H]12)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C16H18FN3O2S/c17-8-6-10(14-12(7-8)19-16(23)20-14)15(21)18-11-2-1-3-13-9(11)4-5-22-13/h6-7,9,11,13H,1-5H2,(H,18,21)(H2,19,20,23)/t9-,11-,13-/m1/s1
InChIKeyQWYBXNCDDYWYCR-IRUJWGPZSA-N
MW335.40 g/mol
LogP3.05
Rot. Bonds2

About N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 99616685) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
PubChem CID99616685
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC NameN-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H]2OCC[C@H]12)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C16H18FN3O2S/c17-8-6-10(14-12(7-8)19-16(23)20-14)15(21)18-11-2-1-3-13-9(11)4-5-22-13/h6-7,9,11,13H,1-5H2,(H,18,21)(H2,19,20,23)/t9-,11-,13-/m1/s1
InChIKeyQWYBXNCDDYWYCR-IRUJWGPZSA-N
XLogP3.05
TPSA69.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The IUPAC name of N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (CID 99616685) is N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.
What is the SMILES notation for N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The canonical SMILES for N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is O=C(N[C@@H]1CCC[C@H]2OCC[C@H]12)c1cc(F)cc2[nH]c(=S)[nH]c12.
What is the InChIKey of N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The InChIKey is QWYBXNCDDYWYCR-IRUJWGPZSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c17-8-6-10(14-12(7-8)19-16(23)20-14)15(21)18-11-2-1-3-13-9(11)4-5-22-13/h6-7,9,11,13H,1-5H2,(H,18,21)(H2,19,20,23)/t9-,11-,13-/m1/s1.
What are the key properties of N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 335.40 g/mol, XLogP of 3.05, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 99616685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).