(E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide

C16H17N3O6S — CID 51360140

IUPAC(E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)NCc1cccs1
InChIInChI=1S/C16H17N3O6S/c20-11(17-8-9-2-1-7-26-9)4-3-10-13(22)14(23)15(25-10)19-6-5-12(21)18-16(19)24/h1-7,10,13-15,22-23H,8H2,(H,17,20)(H,18,21,24)/b4-3+/t10-,13-,14-,15-/m1/s1
InChIKeyNSWKFSBHMGLFCP-OHIVHSEUSA-N
MW379.39 g/mol
LogP-0.91
Rot. Bonds5

About (E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 51360140) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is (E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID51360140
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC Name(E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)NCc1cccs1
InChIInChI=1S/C16H17N3O6S/c20-11(17-8-9-2-1-7-26-9)4-3-10-13(22)14(23)15(25-10)19-6-5-12(21)18-16(19)24/h1-7,10,13-15,22-23H,8H2,(H,17,20)(H,18,21,24)/b4-3+/t10-,13-,14-,15-/m1/s1
InChIKeyNSWKFSBHMGLFCP-OHIVHSEUSA-N
XLogP-0.91
TPSA133.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 51360140) is (E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide is O=C(/C=C/[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)NCc1cccs1.
What is the InChIKey of (E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is NSWKFSBHMGLFCP-OHIVHSEUSA-N. The full InChI is InChI=1S/C16H17N3O6S/c20-11(17-8-9-2-1-7-26-9)4-3-10-13(22)14(23)15(25-10)19-6-5-12(21)18-16(19)24/h1-7,10,13-15,22-23H,8H2,(H,17,20)(H,18,21,24)/b4-3+/t10-,13-,14-,15-/m1/s1.
What are the key properties of (E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 379.39 g/mol, XLogP of -0.91, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 51360140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).