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

C19H12ClN3O4S — CID 27555528

IUPACN-(1,3-benzodioxol-5-yl)-2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2c(sc3cccc(Cl)c32)c1=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H12ClN3O4S/c20-11-2-1-3-14-16(11)17-18(28-14)19(25)23(8-21-17)7-15(24)22-10-4-5-12-13(6-10)27-9-26-12/h1-6,8H,7,9H2,(H,22,24)
InChIKeyWSAHOFABAFGJAW-UHFFFAOYSA-N
MW413.84 g/mol
LogP3.63
Rot. Bonds3

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

N-(1,3-benzodioxol-5-yl)-2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide (PubChem CID 27555528) has the molecular formula C19H12ClN3O4S and a molecular weight of 413.84 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
PubChem CID27555528
Molecular FormulaC19H12ClN3O4S
Molecular Weight413.84 g/mol
Exact Mass413.02
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2c(sc3cccc(Cl)c32)c1=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H12ClN3O4S/c20-11-2-1-3-14-16(11)17-18(28-14)19(25)23(8-21-17)7-15(24)22-10-4-5-12-13(6-10)27-9-26-12/h1-6,8H,7,9H2,(H,22,24)
InChIKeyWSAHOFABAFGJAW-UHFFFAOYSA-N
XLogP3.63
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide (CID 27555528) is N-(1,3-benzodioxol-5-yl)-2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide is O=C(Cn1cnc2c(sc3cccc(Cl)c32)c1=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The InChIKey is WSAHOFABAFGJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O4S/c20-11-2-1-3-14-16(11)17-18(28-14)19(25)23(8-21-17)7-15(24)22-10-4-5-12-13(6-10)27-9-26-12/h1-6,8H,7,9H2,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide has a molecular weight of 413.84 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 27555528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).