(E)-N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-3-ylethenesulfonamide

C21H16ClN5O4S2 — CID 18704858

IUPAC(E)-N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-3-ylethenesulfonamide
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1NS(=O)(=O)/C=C/c1ccsc1
InChIInChI=1S/C21H16ClN5O4S2/c1-30-15-5-2-3-6-16(15)31-17-18(22)25-21(20-23-9-4-10-24-20)26-19(17)27-33(28,29)12-8-14-7-11-32-13-14/h2-13H,1H3,(H,25,26,27)/b12-8+
InChIKeyCOAMFYMWIZABJV-XYOKQWHBSA-N
MW501.98 g/mol
LogP4.86
Rot. Bonds8

About (E)-N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-3-ylethenesulfonamide

(E)-N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-3-ylethenesulfonamide (PubChem CID 18704858) has the molecular formula C21H16ClN5O4S2 and a molecular weight of 501.98 g/mol. Its IUPAC name is (E)-N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-3-ylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-3-ylethenesulfonamide
PubChem CID18704858
Molecular FormulaC21H16ClN5O4S2
Molecular Weight501.98 g/mol
Exact Mass501.03
IUPAC Name(E)-N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-3-ylethenesulfonamide
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1NS(=O)(=O)/C=C/c1ccsc1
InChIInChI=1S/C21H16ClN5O4S2/c1-30-15-5-2-3-6-16(15)31-17-18(22)25-21(20-23-9-4-10-24-20)26-19(17)27-33(28,29)12-8-14-7-11-32-13-14/h2-13H,1H3,(H,25,26,27)/b12-8+
InChIKeyCOAMFYMWIZABJV-XYOKQWHBSA-N
XLogP4.86
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.98
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-3-ylethenesulfonamide?
The IUPAC name of (E)-N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-3-ylethenesulfonamide (CID 18704858) is (E)-N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-3-ylethenesulfonamide.
What is the SMILES notation for (E)-N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-3-ylethenesulfonamide?
The canonical SMILES for (E)-N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-3-ylethenesulfonamide is COc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1NS(=O)(=O)/C=C/c1ccsc1.
What is the InChIKey of (E)-N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-3-ylethenesulfonamide?
The InChIKey is COAMFYMWIZABJV-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H16ClN5O4S2/c1-30-15-5-2-3-6-16(15)31-17-18(22)25-21(20-23-9-4-10-24-20)26-19(17)27-33(28,29)12-8-14-7-11-32-13-14/h2-13H,1H3,(H,25,26,27)/b12-8+.
What are the key properties of (E)-N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-3-ylethenesulfonamide?
(E)-N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-3-ylethenesulfonamide has a molecular weight of 501.98 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-3-ylethenesulfonamide is sourced from PubChem (CID 18704858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).