2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-quinolin-3-ylacetamide

C21H18N4O2S — CID 23768732

IUPAC2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-quinolin-3-ylacetamide
SMILESO=C(Cn1cnc2sc3c(c2c1=O)CCCC3)Nc1cnc2ccccc2c1
InChIInChI=1S/C21H18N4O2S/c26-18(24-14-9-13-5-1-3-7-16(13)22-10-14)11-25-12-23-20-19(21(25)27)15-6-2-4-8-17(15)28-20/h1,3,5,7,9-10,12H,2,4,6,8,11H2,(H,24,26)
InChIKeyGFKOMMQSFVJVRX-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.52
Rot. Bonds3

About 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-quinolin-3-ylacetamide

2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-quinolin-3-ylacetamide (PubChem CID 23768732) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-quinolin-3-ylacetamide.

Molecular Properties

Compound Name2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-quinolin-3-ylacetamide
PubChem CID23768732
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-quinolin-3-ylacetamide
SMILESO=C(Cn1cnc2sc3c(c2c1=O)CCCC3)Nc1cnc2ccccc2c1
InChIInChI=1S/C21H18N4O2S/c26-18(24-14-9-13-5-1-3-7-16(13)22-10-14)11-25-12-23-20-19(21(25)27)15-6-2-4-8-17(15)28-20/h1,3,5,7,9-10,12H,2,4,6,8,11H2,(H,24,26)
InChIKeyGFKOMMQSFVJVRX-UHFFFAOYSA-N
XLogP3.52
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-quinolin-3-ylacetamide
CID 4135455
N-(3-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7104057
N-(3-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 1091394
N-(3,4-difluorophenyl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide
CID 112772834
N-(3-chloro-4-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629368
N-[4-[(2R)-butan-2-yl]phenyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629357
2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7630010
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629421
N-benzhydryl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7885819
3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 735220
N-(2,4-dichlorophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629377
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 7104065

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-quinolin-3-ylacetamide?
The IUPAC name of 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-quinolin-3-ylacetamide (CID 23768732) is 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-quinolin-3-ylacetamide.
What is the SMILES notation for 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-quinolin-3-ylacetamide?
The canonical SMILES for 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-quinolin-3-ylacetamide is O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)Nc1cnc2ccccc2c1.
What is the InChIKey of 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-quinolin-3-ylacetamide?
The InChIKey is GFKOMMQSFVJVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c26-18(24-14-9-13-5-1-3-7-16(13)22-10-14)11-25-12-23-20-19(21(25)27)15-6-2-4-8-17(15)28-20/h1,3,5,7,9-10,12H,2,4,6,8,11H2,(H,24,26).
What are the key properties of 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-quinolin-3-ylacetamide?
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-quinolin-3-ylacetamide has a molecular weight of 390.47 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-quinolin-3-ylacetamide is sourced from PubChem (CID 23768732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).