(E)-N-(1-benzylsulfinyl-3-hydroxypropan-2-yl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide

C18H21N3O5S — CID 6105995

IUPAC(E)-N-(1-benzylsulfinyl-3-hydroxypropan-2-yl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
SMILESCc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)NC(CO)CS(=O)Cc1ccccc1
InChIInChI=1S/C18H21N3O5S/c1-12-15(17(24)21-18(25)19-12)7-8-16(23)20-14(9-22)11-27(26)10-13-5-3-2-4-6-13/h2-8,14,22H,9-11H2,1H3,(H,20,23)(H2,19,21,24,25)/b8-7+
InChIKeyYLMGINPOMBXUKT-BQYQJAHWSA-N
MW391.45 g/mol
LogP-0.19
Rot. Bonds8

About (E)-N-(1-benzylsulfinyl-3-hydroxypropan-2-yl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide

(E)-N-(1-benzylsulfinyl-3-hydroxypropan-2-yl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide (PubChem CID 6105995) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is (E)-N-(1-benzylsulfinyl-3-hydroxypropan-2-yl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-benzylsulfinyl-3-hydroxypropan-2-yl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
PubChem CID6105995
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name(E)-N-(1-benzylsulfinyl-3-hydroxypropan-2-yl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
SMILESCc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)NC(CO)CS(=O)Cc1ccccc1
InChIInChI=1S/C18H21N3O5S/c1-12-15(17(24)21-18(25)19-12)7-8-16(23)20-14(9-22)11-27(26)10-13-5-3-2-4-6-13/h2-8,14,22H,9-11H2,1H3,(H,20,23)(H2,19,21,24,25)/b8-7+
InChIKeyYLMGINPOMBXUKT-BQYQJAHWSA-N
XLogP-0.19
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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)-N-(1-benzylsulfinyl-3-hydroxypropan-2-yl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-(1-benzylsulfinyl-3-hydroxypropan-2-yl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide (CID 6105995) is (E)-N-(1-benzylsulfinyl-3-hydroxypropan-2-yl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1-benzylsulfinyl-3-hydroxypropan-2-yl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(1-benzylsulfinyl-3-hydroxypropan-2-yl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide is Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)NC(CO)CS(=O)Cc1ccccc1.
What is the InChIKey of (E)-N-(1-benzylsulfinyl-3-hydroxypropan-2-yl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
The InChIKey is YLMGINPOMBXUKT-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-12-15(17(24)21-18(25)19-12)7-8-16(23)20-14(9-22)11-27(26)10-13-5-3-2-4-6-13/h2-8,14,22H,9-11H2,1H3,(H,20,23)(H2,19,21,24,25)/b8-7+.
What are the key properties of (E)-N-(1-benzylsulfinyl-3-hydroxypropan-2-yl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
(E)-N-(1-benzylsulfinyl-3-hydroxypropan-2-yl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide has a molecular weight of 391.45 g/mol, XLogP of -0.19, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-benzylsulfinyl-3-hydroxypropan-2-yl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 6105995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).