N-[1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxythiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C17H19N3O4S — CID 59628378

IUPACN-[1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxythiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCC[C@H]1S[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H19N3O4S/c1-2-11-13(21)14(22)16(25-11)20-9-8-12(19-17(20)24)18-15(23)10-6-4-3-5-7-10/h3-9,11,13-14,16,21-22H,2H2,1H3,(H,18,19,23,24)/t11-,13-,14-,16-/m1/s1
InChIKeyIEOIBZCTIZLDFW-XKVFNRALSA-N
MW361.42 g/mol
LogP1.24
Rot. Bonds4

About N-[1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxythiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxythiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 59628378) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is N-[1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxythiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxythiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID59628378
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC NameN-[1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxythiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCC[C@H]1S[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H19N3O4S/c1-2-11-13(21)14(22)16(25-11)20-9-8-12(19-17(20)24)18-15(23)10-6-4-3-5-7-10/h3-9,11,13-14,16,21-22H,2H2,1H3,(H,18,19,23,24)/t11-,13-,14-,16-/m1/s1
InChIKeyIEOIBZCTIZLDFW-XKVFNRALSA-N
XLogP1.24
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]pyrimidin-2-one;N-[1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 91255075
[5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)thiolan-3-yl] benzoate
CID 130297988
N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide
CID 10271516
N-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-propoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 22874774
N-[1-[(2R,3R,4R,5R)-5-ethyl-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 165030936
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410
N-[1-[5-(bromomethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 71336668
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide
CID 155736137
[(2R,3S,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(phosphonooxymethyl)thiolan-3-yl] benzoate
CID 121315044
benzoic acid;N-[1-[3-fluoro-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 145072918
N-[1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 165030932
1-[3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 165408869

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxythiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxythiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 59628378) is N-[1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxythiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxythiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxythiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is CC[C@H]1S[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxythiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is IEOIBZCTIZLDFW-XKVFNRALSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-2-11-13(21)14(22)16(25-11)20-9-8-12(19-17(20)24)18-15(23)10-6-4-3-5-7-10/h3-9,11,13-14,16,21-22H,2H2,1H3,(H,18,19,23,24)/t11-,13-,14-,16-/m1/s1.
What are the key properties of N-[1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxythiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxythiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 361.42 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxythiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 59628378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).