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

C18H23N3O6S — CID 90674475

IUPAC(E)-N-(1-benzylsulfinyl-3-hydroxypropan-2-yl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide;hydrate
SMILESCc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)NC(CO)CS(=O)Cc1ccccc1.O
InChIInChI=1S/C18H21N3O5S.H2O/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);1H2/b8-7+;
InChIKeyDKAGLJYUMLJKBU-USRGLUTNSA-N
MW409.46 g/mol
LogP-1.01
Rot. Bonds8

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

(E)-N-(1-benzylsulfinyl-3-hydroxypropan-2-yl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide;hydrate (PubChem CID 90674475) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 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;hydrate.

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;hydrate
PubChem CID90674475
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name(E)-N-(1-benzylsulfinyl-3-hydroxypropan-2-yl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide;hydrate
SMILESCc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)NC(CO)CS(=O)Cc1ccccc1.O
InChIInChI=1S/C18H21N3O5S.H2O/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);1H2/b8-7+;
InChIKeyDKAGLJYUMLJKBU-USRGLUTNSA-N
XLogP-1.01
TPSA163.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 5-1.01
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;hydrate?
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;hydrate (CID 90674475) is (E)-N-(1-benzylsulfinyl-3-hydroxypropan-2-yl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide;hydrate.
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;hydrate?
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;hydrate is Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)NC(CO)CS(=O)Cc1ccccc1.O.
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;hydrate?
The InChIKey is DKAGLJYUMLJKBU-USRGLUTNSA-N. The full InChI is InChI=1S/C18H21N3O5S.H2O/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);1H2/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;hydrate?
(E)-N-(1-benzylsulfinyl-3-hydroxypropan-2-yl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide;hydrate has a molecular weight of 409.46 g/mol, XLogP of -1.01, 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;hydrate is sourced from PubChem (CID 90674475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).