2,5-dichloro-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]thiophene-3-sulfonamide

C21H17Cl2N5O6S2 — CID 54173771

IUPAC2,5-dichloro-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]thiophene-3-sulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2cc(Cl)sc2Cl)nc(-c2ncccn2)nc1OCCO
InChIInChI=1S/C21H17Cl2N5O6S2/c1-32-12-5-2-3-6-13(12)34-16-18(28-36(30,31)14-11-15(22)35-17(14)23)26-20(19-24-7-4-8-25-19)27-21(16)33-10-9-29/h2-8,11,29H,9-10H2,1H3,(H,26,27,28)
InChIKeyOWVJLPLJTUQSRK-UHFFFAOYSA-N
MW570.44 g/mol
LogP4.27
Rot. Bonds10

About 2,5-dichloro-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]thiophene-3-sulfonamide

2,5-dichloro-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]thiophene-3-sulfonamide (PubChem CID 54173771) has the molecular formula C21H17Cl2N5O6S2 and a molecular weight of 570.44 g/mol. Its IUPAC name is 2,5-dichloro-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]thiophene-3-sulfonamide
PubChem CID54173771
Molecular FormulaC21H17Cl2N5O6S2
Molecular Weight570.44 g/mol
Exact Mass569.00
IUPAC Name2,5-dichloro-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]thiophene-3-sulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2cc(Cl)sc2Cl)nc(-c2ncccn2)nc1OCCO
InChIInChI=1S/C21H17Cl2N5O6S2/c1-32-12-5-2-3-6-13(12)34-16-18(28-36(30,31)14-11-15(22)35-17(14)23)26-20(19-24-7-4-8-25-19)27-21(16)33-10-9-29/h2-8,11,29H,9-10H2,1H3,(H,26,27,28)
InChIKeyOWVJLPLJTUQSRK-UHFFFAOYSA-N
XLogP4.27
TPSA145.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.44
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]thiophene-3-sulfonamide?
The IUPAC name of 2,5-dichloro-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]thiophene-3-sulfonamide (CID 54173771) is 2,5-dichloro-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]thiophene-3-sulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]thiophene-3-sulfonamide?
The canonical SMILES for 2,5-dichloro-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]thiophene-3-sulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2cc(Cl)sc2Cl)nc(-c2ncccn2)nc1OCCO.
What is the InChIKey of 2,5-dichloro-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]thiophene-3-sulfonamide?
The InChIKey is OWVJLPLJTUQSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5O6S2/c1-32-12-5-2-3-6-13(12)34-16-18(28-36(30,31)14-11-15(22)35-17(14)23)26-20(19-24-7-4-8-25-19)27-21(16)33-10-9-29/h2-8,11,29H,9-10H2,1H3,(H,26,27,28).
What are the key properties of 2,5-dichloro-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]thiophene-3-sulfonamide?
2,5-dichloro-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]thiophene-3-sulfonamide has a molecular weight of 570.44 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]thiophene-3-sulfonamide is sourced from PubChem (CID 54173771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).