(E)-N-[(2S)-1-hydroxy-3-propylsulfanylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide

C14H21N3O4S — CID 90673318

IUPAC(E)-N-[(2S)-1-hydroxy-3-propylsulfanylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
SMILESCCCSC[C@H](CO)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C14H21N3O4S/c1-3-6-22-8-10(7-18)16-12(19)5-4-11-9(2)15-14(21)17-13(11)20/h4-5,10,18H,3,6-8H2,1-2H3,(H,16,19)(H2,15,17,20,21)/b5-4+/t10-/m0/s1
InChIKeyJWLKSXNQUFIINT-YEZKRMTDSA-N
MW327.41 g/mol
LogP0.01
Rot. Bonds8

About (E)-N-[(2S)-1-hydroxy-3-propylsulfanylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide

(E)-N-[(2S)-1-hydroxy-3-propylsulfanylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide (PubChem CID 90673318) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is (E)-N-[(2S)-1-hydroxy-3-propylsulfanylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-hydroxy-3-propylsulfanylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
PubChem CID90673318
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name(E)-N-[(2S)-1-hydroxy-3-propylsulfanylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
SMILESCCCSC[C@H](CO)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C14H21N3O4S/c1-3-6-22-8-10(7-18)16-12(19)5-4-11-9(2)15-14(21)17-13(11)20/h4-5,10,18H,3,6-8H2,1-2H3,(H,16,19)(H2,15,17,20,21)/b5-4+/t10-/m0/s1
InChIKeyJWLKSXNQUFIINT-YEZKRMTDSA-N
XLogP0.01
TPSA115.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-hydroxy-3-propylsulfanylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-1-hydroxy-3-propylsulfanylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide (CID 90673318) is (E)-N-[(2S)-1-hydroxy-3-propylsulfanylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-hydroxy-3-propylsulfanylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-hydroxy-3-propylsulfanylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide is CCCSC[C@H](CO)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O.
What is the InChIKey of (E)-N-[(2S)-1-hydroxy-3-propylsulfanylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
The InChIKey is JWLKSXNQUFIINT-YEZKRMTDSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-3-6-22-8-10(7-18)16-12(19)5-4-11-9(2)15-14(21)17-13(11)20/h4-5,10,18H,3,6-8H2,1-2H3,(H,16,19)(H2,15,17,20,21)/b5-4+/t10-/m0/s1.
What are the key properties of (E)-N-[(2S)-1-hydroxy-3-propylsulfanylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
(E)-N-[(2S)-1-hydroxy-3-propylsulfanylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide has a molecular weight of 327.41 g/mol, XLogP of 0.01, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-hydroxy-3-propylsulfanylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 90673318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).