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

C19H14ClN3O3S — CID 95920734

IUPAC2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)Cn1cnc2c(sc3cccc(Cl)c32)c1=O
InChIInChI=1S/C19H14ClN3O3S/c1-26-13-7-3-2-6-12(13)22-15(24)9-23-10-21-17-16-11(20)5-4-8-14(16)27-18(17)19(23)25/h2-8,10H,9H2,1H3,(H,22,24)
InChIKeyIKJULEGAJVIHCK-UHFFFAOYSA-N
MW399.86 g/mol
LogP3.91
Rot. Bonds4

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

2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide (PubChem CID 95920734) has the molecular formula C19H14ClN3O3S and a molecular weight of 399.86 g/mol. Its IUPAC name is 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide
PubChem CID95920734
Molecular FormulaC19H14ClN3O3S
Molecular Weight399.86 g/mol
Exact Mass399.04
IUPAC Name2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)Cn1cnc2c(sc3cccc(Cl)c32)c1=O
InChIInChI=1S/C19H14ClN3O3S/c1-26-13-7-3-2-6-12(13)22-15(24)9-23-10-21-17-16-11(20)5-4-8-14(16)27-18(17)19(23)25/h2-8,10H,9H2,1H3,(H,22,24)
InChIKeyIKJULEGAJVIHCK-UHFFFAOYSA-N
XLogP3.91
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide (CID 95920734) is 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)Cn1cnc2c(sc3cccc(Cl)c32)c1=O.
What is the InChIKey of 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide?
The InChIKey is IKJULEGAJVIHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O3S/c1-26-13-7-3-2-6-12(13)22-15(24)9-23-10-21-17-16-11(20)5-4-8-14(16)27-18(17)19(23)25/h2-8,10H,9H2,1H3,(H,22,24).
What are the key properties of 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide?
2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide has a molecular weight of 399.86 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 95920734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).