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

C20H16ClN3O4S — CID 27444701

IUPAC2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2cnc3c(sc4cccc(Cl)c43)c2=O)cc1OC
InChIInChI=1S/C20H16ClN3O4S/c1-27-13-7-6-11(8-14(13)28-2)23-16(25)9-24-10-22-18-17-12(21)4-3-5-15(17)29-19(18)20(24)26/h3-8,10H,9H2,1-2H3,(H,23,25)
InChIKeyKJZRXEKESDDRQW-UHFFFAOYSA-N
MW429.89 g/mol
LogP3.92
Rot. Bonds5

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

2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 27444701) has the molecular formula C20H16ClN3O4S and a molecular weight of 429.89 g/mol. Its IUPAC name is 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(3,4-dimethoxyphenyl)acetamide
PubChem CID27444701
Molecular FormulaC20H16ClN3O4S
Molecular Weight429.89 g/mol
Exact Mass429.06
IUPAC Name2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2cnc3c(sc4cccc(Cl)c43)c2=O)cc1OC
InChIInChI=1S/C20H16ClN3O4S/c1-27-13-7-6-11(8-14(13)28-2)23-16(25)9-24-10-22-18-17-12(21)4-3-5-15(17)29-19(18)20(24)26/h3-8,10H,9H2,1-2H3,(H,23,25)
InChIKeyKJZRXEKESDDRQW-UHFFFAOYSA-N
XLogP3.92
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-dimethoxyphenyl)acetamide?
The IUPAC name of 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(3,4-dimethoxyphenyl)acetamide (CID 27444701) is 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2cnc3c(sc4cccc(Cl)c43)c2=O)cc1OC.
What is the InChIKey of 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is KJZRXEKESDDRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4S/c1-27-13-7-6-11(8-14(13)28-2)23-16(25)9-24-10-22-18-17-12(21)4-3-5-15(17)29-19(18)20(24)26/h3-8,10H,9H2,1-2H3,(H,23,25).
What are the key properties of 2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(3,4-dimethoxyphenyl)acetamide?
2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 429.89 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-dimethoxyphenyl)acetamide is sourced from PubChem (CID 27444701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).