acetonitrile;azane;N-[7-[(2S,3R,4R,5R)-5-cyano-5-ethyl-3-fluoro-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;bis(N-[7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide);deuterio(iodo)methane;N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-[(E)-hydroxyiminomethyl]-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;methanol;oxolane

C88H91F4IN18O15S4 — CID 172953206

IUPACacetonitrile;azane;N-[7-[(2S,3R,4R,5R)-5-cyano-5-ethyl-3-fluoro-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;bis(N-[7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide);deuterio(iodo)methane;N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-[(E)-hydroxyiminomethyl]-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;methanol;oxolane
SMILESC1CCOC1.CC#N.CC[C@@]1(/C=N/O)O[C@@H](c2csc3c(NC(=O)c4ccccc4)ncnc23)[C@H](F)[C@@H]1C.CC[C@@]1(C#N)O[C@@H](c2csc3c(NC(=O)c4ccccc4)ncnc23)[C@H](F)[C@@H]1C.CO.N.N#C[C@]1(CO)O[C@@H](c2csc3c(NC(=O)c4ccccc4)ncnc23)[C@H](F)[C@@H]1O.N#C[C@]1(CO)O[C@@H](c2csc3c(NC(=O)c4ccccc4)ncnc23)[C@H](F)[C@@H]1O.[2H]CI
InChIInChI=1S/C21H21FN4O3S.C21H19FN4O2S.2C19H15FN4O4S.C4H8O.C2H3N.CH3I.CH4O.H3N/c1-3-21(10-25-28)12(2)15(22)17(29-21)14-9-30-18-16(14)23-11-24-19(18)26-20(27)13-7-5-4-6-8-13;1-3-21(10-23)12(2)15(22)17(28-21)14-9-29-18-16(14)24-11-25-19(18)26-20(27)13-7-5-4-6-8-13;2*20-12-14(28-19(7-21,8-25)16(12)26)11-6-29-15-13(11)22-9-23-17(15)24-18(27)10-4-2-1-3-5-10;1-2-4-5-3-1;1-2-3;2*1-2;/h4-12,15,17,28H,3H2,1-2H3,(H,23,24,26,27);4-9,11-12,15,17H,3H2,1-2H3,(H,24,25,26,27);2*1-6,9,12,14,16,25-26H,8H2,(H,22,23,24,27);1-4H2;1H3;1H3;2H,1H3;1H3/b25-10+;;;;;;;;/t2*12-,15+,17-,21-;2*12-,14-,16-,19+;;;;;/m0000...../s1/i;;;;;;1D;;
InChIKeyAFYQXQCYUNNPSF-OMQVKUPBSA-N
MW1972.98 g/mol
LogP15.34
Rot. Bonds17

About acetonitrile;azane;N-[7-[(2S,3R,4R,5R)-5-cyano-5-ethyl-3-fluoro-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;bis(N-[7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide);deuterio(iodo)methane;N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-[(E)-hydroxyiminomethyl]-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;methanol;oxolane

acetonitrile;azane;N-[7-[(2S,3R,4R,5R)-5-cyano-5-ethyl-3-fluoro-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;bis(N-[7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide);deuterio(iodo)methane;N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-[(E)-hydroxyiminomethyl]-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;methanol;oxolane (PubChem CID 172953206) has the molecular formula C88H91F4IN18O15S4 and a molecular weight of 1972.98 g/mol. Its IUPAC name is acetonitrile;azane;N-[7-[(2S,3R,4R,5R)-5-cyano-5-ethyl-3-fluoro-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;bis(N-[7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide);deuterio(iodo)methane;N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-[(E)-hydroxyiminomethyl]-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;methanol;oxolane.

Molecular Properties

Compound Nameacetonitrile;azane;N-[7-[(2S,3R,4R,5R)-5-cyano-5-ethyl-3-fluoro-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;bis(N-[7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide);deuterio(iodo)methane;N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-[(E)-hydroxyiminomethyl]-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;methanol;oxolane
PubChem CID172953206
Molecular FormulaC88H91F4IN18O15S4
Molecular Weight1972.98 g/mol
Exact Mass1971.48
IUPAC Nameacetonitrile;azane;N-[7-[(2S,3R,4R,5R)-5-cyano-5-ethyl-3-fluoro-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;bis(N-[7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide);deuterio(iodo)methane;N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-[(E)-hydroxyiminomethyl]-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;methanol;oxolane
SMILESC1CCOC1.CC#N.CC[C@@]1(/C=N/O)O[C@@H](c2csc3c(NC(=O)c4ccccc4)ncnc23)[C@H](F)[C@@H]1C.CC[C@@]1(C#N)O[C@@H](c2csc3c(NC(=O)c4ccccc4)ncnc23)[C@H](F)[C@@H]1C.CO.N.N#C[C@]1(CO)O[C@@H](c2csc3c(NC(=O)c4ccccc4)ncnc23)[C@H](F)[C@@H]1O.N#C[C@]1(CO)O[C@@H](c2csc3c(NC(=O)c4ccccc4)ncnc23)[C@H](F)[C@@H]1O.[2H]CI
InChIInChI=1S/C21H21FN4O3S.C21H19FN4O2S.2C19H15FN4O4S.C4H8O.C2H3N.CH3I.CH4O.H3N/c1-3-21(10-25-28)12(2)15(22)17(29-21)14-9-30-18-16(14)23-11-24-19(18)26-20(27)13-7-5-4-6-8-13;1-3-21(10-23)12(2)15(22)17(28-21)14-9-29-18-16(14)24-11-25-19(18)26-20(27)13-7-5-4-6-8-13;2*20-12-14(28-19(7-21,8-25)16(12)26)11-6-29-15-13(11)22-9-23-17(15)24-18(27)10-4-2-1-3-5-10;1-2-4-5-3-1;1-2-3;2*1-2;/h4-12,15,17,28H,3H2,1-2H3,(H,23,24,26,27);4-9,11-12,15,17H,3H2,1-2H3,(H,24,25,26,27);2*1-6,9,12,14,16,25-26H,8H2,(H,22,23,24,27);1-4H2;1H3;1H3;2H,1H3;1H3/b25-10+;;;;;;;;/t2*12-,15+,17-,21-;2*12-,14-,16-,19+;;;;;/m0000...../s1/i;;;;;;1D;;
InChIKeyAFYQXQCYUNNPSF-OMQVKUPBSA-N
XLogP15.34
TPSA529.57 Ų
H-Bond Donors11
H-Bond Acceptors33
Rotatable Bonds17
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001972.98
LogP ≤ 515.34
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetonitrile;azane;N-[7-[(2S,3R,4R,5R)-5-cyano-5-ethyl-3-fluoro-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;bis(N-[7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide);deuterio(iodo)methane;N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-[(E)-hydroxyiminomethyl]-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;methanol;oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;azane;N-[7-[(2S,3R,4R,5R)-5-cyano-5-ethyl-3-fluoro-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;bis(N-[7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide);deuterio(iodo)methane;N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-[(E)-hydroxyiminomethyl]-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;methanol;oxolane?
The IUPAC name of acetonitrile;azane;N-[7-[(2S,3R,4R,5R)-5-cyano-5-ethyl-3-fluoro-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;bis(N-[7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide);deuterio(iodo)methane;N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-[(E)-hydroxyiminomethyl]-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;methanol;oxolane (CID 172953206) is acetonitrile;azane;N-[7-[(2S,3R,4R,5R)-5-cyano-5-ethyl-3-fluoro-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;bis(N-[7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide);deuterio(iodo)methane;N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-[(E)-hydroxyiminomethyl]-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;methanol;oxolane.
What is the SMILES notation for acetonitrile;azane;N-[7-[(2S,3R,4R,5R)-5-cyano-5-ethyl-3-fluoro-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;bis(N-[7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide);deuterio(iodo)methane;N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-[(E)-hydroxyiminomethyl]-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;methanol;oxolane?
The canonical SMILES for acetonitrile;azane;N-[7-[(2S,3R,4R,5R)-5-cyano-5-ethyl-3-fluoro-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;bis(N-[7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide);deuterio(iodo)methane;N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-[(E)-hydroxyiminomethyl]-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;methanol;oxolane is C1CCOC1.CC#N.CC[C@@]1(/C=N/O)O[C@@H](c2csc3c(NC(=O)c4ccccc4)ncnc23)[C@H](F)[C@@H]1C.CC[C@@]1(C#N)O[C@@H](c2csc3c(NC(=O)c4ccccc4)ncnc23)[C@H](F)[C@@H]1C.CO.N.N#C[C@]1(CO)O[C@@H](c2csc3c(NC(=O)c4ccccc4)ncnc23)[C@H](F)[C@@H]1O.N#C[C@]1(CO)O[C@@H](c2csc3c(NC(=O)c4ccccc4)ncnc23)[C@H](F)[C@@H]1O.[2H]CI.
What is the InChIKey of acetonitrile;azane;N-[7-[(2S,3R,4R,5R)-5-cyano-5-ethyl-3-fluoro-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;bis(N-[7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide);deuterio(iodo)methane;N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-[(E)-hydroxyiminomethyl]-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;methanol;oxolane?
The InChIKey is AFYQXQCYUNNPSF-OMQVKUPBSA-N. The full InChI is InChI=1S/C21H21FN4O3S.C21H19FN4O2S.2C19H15FN4O4S.C4H8O.C2H3N.CH3I.CH4O.H3N/c1-3-21(10-25-28)12(2)15(22)17(29-21)14-9-30-18-16(14)23-11-24-19(18)26-20(27)13-7-5-4-6-8-13;1-3-21(10-23)12(2)15(22)17(28-21)14-9-29-18-16(14)24-11-25-19(18)26-20(27)13-7-5-4-6-8-13;2*20-12-14(28-19(7-21,8-25)16(12)26)11-6-29-15-13(11)22-9-23-17(15)24-18(27)10-4-2-1-3-5-10;1-2-4-5-3-1;1-2-3;2*1-2;/h4-12,15,17,28H,3H2,1-2H3,(H,23,24,26,27);4-9,11-12,15,17H,3H2,1-2H3,(H,24,25,26,27);2*1-6,9,12,14,16,25-26H,8H2,(H,22,23,24,27);1-4H2;1H3;1H3;2H,1H3;1H3/b25-10+;;;;;;;;/t2*12-,15+,17-,21-;2*12-,14-,16-,19+;;;;;/m0000...../s1/i;;;;;;1D;;.
What are the key properties of acetonitrile;azane;N-[7-[(2S,3R,4R,5R)-5-cyano-5-ethyl-3-fluoro-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;bis(N-[7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide);deuterio(iodo)methane;N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-[(E)-hydroxyiminomethyl]-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;methanol;oxolane?
acetonitrile;azane;N-[7-[(2S,3R,4R,5R)-5-cyano-5-ethyl-3-fluoro-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;bis(N-[7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide);deuterio(iodo)methane;N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-[(E)-hydroxyiminomethyl]-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;methanol;oxolane has a molecular weight of 1972.98 g/mol, XLogP of 15.34, 17 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;azane;N-[7-[(2S,3R,4R,5R)-5-cyano-5-ethyl-3-fluoro-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;bis(N-[7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide);deuterio(iodo)methane;N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-[(E)-hydroxyiminomethyl]-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;methanol;oxolane is sourced from PubChem (CID 172953206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).