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

C17H19N3O6S — CID 6438817

IUPAC(E)-N-[1-hydroxy-3-(4-hydroxyphenyl)sulfinylpropan-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)c1ccc(O)cc1
InChIInChI=1S/C17H19N3O6S/c1-10-14(16(24)20-17(25)18-10)6-7-15(23)19-11(8-21)9-27(26)13-4-2-12(22)3-5-13/h2-7,11,21-22H,8-9H2,1H3,(H,19,23)(H2,18,20,24,25)/b7-6+
InChIKeyNKOFJXQHTGNBQI-VOTSOKGWSA-N
MW393.42 g/mol
LogP-0.62
Rot. Bonds7

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

(E)-N-[1-hydroxy-3-(4-hydroxyphenyl)sulfinylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide (PubChem CID 6438817) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is (E)-N-[1-hydroxy-3-(4-hydroxyphenyl)sulfinylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-hydroxy-3-(4-hydroxyphenyl)sulfinylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
PubChem CID6438817
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name(E)-N-[1-hydroxy-3-(4-hydroxyphenyl)sulfinylpropan-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)c1ccc(O)cc1
InChIInChI=1S/C17H19N3O6S/c1-10-14(16(24)20-17(25)18-10)6-7-15(23)19-11(8-21)9-27(26)13-4-2-12(22)3-5-13/h2-7,11,21-22H,8-9H2,1H3,(H,19,23)(H2,18,20,24,25)/b7-6+
InChIKeyNKOFJXQHTGNBQI-VOTSOKGWSA-N
XLogP-0.62
TPSA152.35 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 5-0.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-hydroxy-3-(4-hydroxyphenyl)sulfinylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[1-hydroxy-3-(4-hydroxyphenyl)sulfinylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide (CID 6438817) is (E)-N-[1-hydroxy-3-(4-hydroxyphenyl)sulfinylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-hydroxy-3-(4-hydroxyphenyl)sulfinylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-hydroxy-3-(4-hydroxyphenyl)sulfinylpropan-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)c1ccc(O)cc1.
What is the InChIKey of (E)-N-[1-hydroxy-3-(4-hydroxyphenyl)sulfinylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
The InChIKey is NKOFJXQHTGNBQI-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-10-14(16(24)20-17(25)18-10)6-7-15(23)19-11(8-21)9-27(26)13-4-2-12(22)3-5-13/h2-7,11,21-22H,8-9H2,1H3,(H,19,23)(H2,18,20,24,25)/b7-6+.
What are the key properties of (E)-N-[1-hydroxy-3-(4-hydroxyphenyl)sulfinylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
(E)-N-[1-hydroxy-3-(4-hydroxyphenyl)sulfinylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide has a molecular weight of 393.42 g/mol, XLogP of -0.62, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-hydroxy-3-(4-hydroxyphenyl)sulfinylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 6438817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).