2-(5-chloropyrimidin-2-yl)-5-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one

C22H20ClN3O3S — CID 143973770

IUPAC2-(5-chloropyrimidin-2-yl)-5-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCOc1cc(N2Cc3cc(-c4ncc(Cl)cn4)sc3C2=O)ccc1OCCC1CC1
InChIInChI=1S/C22H20ClN3O3S/c1-28-18-9-16(4-5-17(18)29-7-6-13-2-3-13)26-12-14-8-19(30-20(14)22(26)27)21-24-10-15(23)11-25-21/h4-5,8-11,13H,2-3,6-7,12H2,1H3
InChIKeyAJGLADWIULXYOA-UHFFFAOYSA-N
MW441.94 g/mol
LogP5.21
Rot. Bonds7

About 2-(5-chloropyrimidin-2-yl)-5-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one

2-(5-chloropyrimidin-2-yl)-5-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 143973770) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 2-(5-chloropyrimidin-2-yl)-5-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one.

Molecular Properties

Compound Name2-(5-chloropyrimidin-2-yl)-5-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
PubChem CID143973770
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name2-(5-chloropyrimidin-2-yl)-5-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCOc1cc(N2Cc3cc(-c4ncc(Cl)cn4)sc3C2=O)ccc1OCCC1CC1
InChIInChI=1S/C22H20ClN3O3S/c1-28-18-9-16(4-5-17(18)29-7-6-13-2-3-13)26-12-14-8-19(30-20(14)22(26)27)21-24-10-15(23)11-25-21/h4-5,8-11,13H,2-3,6-7,12H2,1H3
InChIKeyAJGLADWIULXYOA-UHFFFAOYSA-N
XLogP5.21
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.94
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloropyrimidin-2-yl)-5-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The IUPAC name of 2-(5-chloropyrimidin-2-yl)-5-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one (CID 143973770) is 2-(5-chloropyrimidin-2-yl)-5-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one.
What is the SMILES notation for 2-(5-chloropyrimidin-2-yl)-5-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The canonical SMILES for 2-(5-chloropyrimidin-2-yl)-5-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one is COc1cc(N2Cc3cc(-c4ncc(Cl)cn4)sc3C2=O)ccc1OCCC1CC1.
What is the InChIKey of 2-(5-chloropyrimidin-2-yl)-5-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The InChIKey is AJGLADWIULXYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-28-18-9-16(4-5-17(18)29-7-6-13-2-3-13)26-12-14-8-19(30-20(14)22(26)27)21-24-10-15(23)11-25-21/h4-5,8-11,13H,2-3,6-7,12H2,1H3.
What are the key properties of 2-(5-chloropyrimidin-2-yl)-5-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
2-(5-chloropyrimidin-2-yl)-5-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 441.94 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloropyrimidin-2-yl)-5-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one is sourced from PubChem (CID 143973770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).