3-[4-[2-(4-chloro-N-methylanilino)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one

C28H23Cl2N3O3S — CID 58980879

IUPAC3-[4-[2-(4-chloro-N-methylanilino)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN(C)c1ccc(Cl)cc1
InChIInChI=1S/C28H23Cl2N3O3S/c1-32(21-9-7-20(30)8-10-21)13-14-36-24-12-11-22(15-25(24)35-2)33-17-31-23-16-26(37-27(23)28(33)34)18-3-5-19(29)6-4-18/h3-12,15-17H,13-14H2,1-2H3
InChIKeyFPDHOOGJCQEOHK-UHFFFAOYSA-N
MW552.48 g/mol
LogP6.94
Rot. Bonds8

About 3-[4-[2-(4-chloro-N-methylanilino)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one

3-[4-[2-(4-chloro-N-methylanilino)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 58980879) has the molecular formula C28H23Cl2N3O3S and a molecular weight of 552.48 g/mol. Its IUPAC name is 3-[4-[2-(4-chloro-N-methylanilino)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[4-[2-(4-chloro-N-methylanilino)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID58980879
Molecular FormulaC28H23Cl2N3O3S
Molecular Weight552.48 g/mol
Exact Mass551.08
IUPAC Name3-[4-[2-(4-chloro-N-methylanilino)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN(C)c1ccc(Cl)cc1
InChIInChI=1S/C28H23Cl2N3O3S/c1-32(21-9-7-20(30)8-10-21)13-14-36-24-12-11-22(15-25(24)35-2)33-17-31-23-16-26(37-27(23)28(33)34)18-3-5-19(29)6-4-18/h3-12,15-17H,13-14H2,1-2H3
InChIKeyFPDHOOGJCQEOHK-UHFFFAOYSA-N
XLogP6.94
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.48
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-chloro-N-methylanilino)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[4-[2-(4-chloro-N-methylanilino)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one (CID 58980879) is 3-[4-[2-(4-chloro-N-methylanilino)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[4-[2-(4-chloro-N-methylanilino)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[4-[2-(4-chloro-N-methylanilino)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one is COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN(C)c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-[2-(4-chloro-N-methylanilino)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is FPDHOOGJCQEOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N3O3S/c1-32(21-9-7-20(30)8-10-21)13-14-36-24-12-11-22(15-25(24)35-2)33-17-31-23-16-26(37-27(23)28(33)34)18-3-5-19(29)6-4-18/h3-12,15-17H,13-14H2,1-2H3.
What are the key properties of 3-[4-[2-(4-chloro-N-methylanilino)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one?
3-[4-[2-(4-chloro-N-methylanilino)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 552.48 g/mol, XLogP of 6.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-chloro-N-methylanilino)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 58980879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).