2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide

C21H18ClN3O5S — CID 27440867

IUPAC2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2cnc3c(sc4cccc(Cl)c43)c2=O)cc(OC)c1OC
InChIInChI=1S/C21H18ClN3O5S/c1-28-13-7-11(8-14(29-2)19(13)30-3)24-16(26)9-25-10-23-18-17-12(22)5-4-6-15(17)31-20(18)21(25)27/h4-8,10H,9H2,1-3H3,(H,24,26)
InChIKeyHDQCWFRWFLXENY-UHFFFAOYSA-N
MW459.91 g/mol
LogP3.93
Rot. Bonds6

About 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide

2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 27440867) has the molecular formula C21H18ClN3O5S and a molecular weight of 459.91 g/mol. Its IUPAC name is 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID27440867
Molecular FormulaC21H18ClN3O5S
Molecular Weight459.91 g/mol
Exact Mass459.07
IUPAC Name2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2cnc3c(sc4cccc(Cl)c43)c2=O)cc(OC)c1OC
InChIInChI=1S/C21H18ClN3O5S/c1-28-13-7-11(8-14(29-2)19(13)30-3)24-16(26)9-25-10-23-18-17-12(22)5-4-6-15(17)31-20(18)21(25)27/h4-8,10H,9H2,1-3H3,(H,24,26)
InChIKeyHDQCWFRWFLXENY-UHFFFAOYSA-N
XLogP3.93
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide (CID 27440867) is 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(NC(=O)Cn2cnc3c(sc4cccc(Cl)c43)c2=O)cc(OC)c1OC.
What is the InChIKey of 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is HDQCWFRWFLXENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5S/c1-28-13-7-11(8-14(29-2)19(13)30-3)24-16(26)9-25-10-23-18-17-12(22)5-4-6-15(17)31-20(18)21(25)27/h4-8,10H,9H2,1-3H3,(H,24,26).
What are the key properties of 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide?
2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 459.91 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 27440867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).