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

C23H21N5O3S — CID 4135455

IUPAC2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-quinolin-3-ylacetamide
SMILESO=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NCC(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C23H21N5O3S/c29-19(27-15-9-14-5-1-3-7-17(14)24-10-15)11-25-20(30)12-28-13-26-22-21(23(28)31)16-6-2-4-8-18(16)32-22/h1,3,5,7,9-10,13H,2,4,6,8,11-12H2,(H,25,30)(H,27,29)
InChIKeyBPILPABOEPWCDG-UHFFFAOYSA-N
MW447.52 g/mol
LogP2.64
Rot. Bonds5

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

2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-quinolin-3-ylacetamide (PubChem CID 4135455) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-quinolin-3-ylacetamide.

Molecular Properties

Compound Name2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-quinolin-3-ylacetamide
PubChem CID4135455
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-quinolin-3-ylacetamide
SMILESO=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NCC(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C23H21N5O3S/c29-19(27-15-9-14-5-1-3-7-17(14)24-10-15)11-25-20(30)12-28-13-26-22-21(23(28)31)16-6-2-4-8-18(16)32-22/h1,3,5,7,9-10,13H,2,4,6,8,11-12H2,(H,25,30)(H,27,29)
InChIKeyBPILPABOEPWCDG-UHFFFAOYSA-N
XLogP2.64
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-quinolin-3-ylacetamide
CID 23768732
N-(2-bromophenyl)-2-[[2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetyl]amino]acetamide
CID 112795642
N-(3-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7104057
N-methyl-2-[[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]amino]acetamide
CID 8576927
N-(3-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 1091394
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-cycloheptyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]acetamide
CID 126476873
N-[2-(2-methylphenyl)ethyl]-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide
CID 112795644
N-(4-fluorophenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide
CID 22333752
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-[2-(2-methylphenyl)ethyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 8576911
N-(2-ethylphenyl)-N-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]acetamide
CID 126476807

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-quinolin-3-ylacetamide?
The IUPAC name of 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) is 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-quinolin-3-ylacetamide.
What is the SMILES notation for 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-quinolin-3-ylacetamide?
The canonical SMILES for 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-quinolin-3-ylacetamide is O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NCC(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-quinolin-3-ylacetamide?
The InChIKey is BPILPABOEPWCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c29-19(27-15-9-14-5-1-3-7-17(14)24-10-15)11-25-20(30)12-28-13-26-22-21(23(28)31)16-6-2-4-8-18(16)32-22/h1,3,5,7,9-10,13H,2,4,6,8,11-12H2,(H,25,30)(H,27,29).
What are the key properties of 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-quinolin-3-ylacetamide?
2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-quinolin-3-ylacetamide has a molecular weight of 447.52 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-quinolin-3-ylacetamide is sourced from PubChem (CID 4135455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).