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

C23H25ClN4O3S — CID 55895738

IUPAC4-chloro-2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(Cl)cc1NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C23H25ClN4O3S/c1-2-10-25-21(30)15-8-7-14(24)12-17(15)27-19(29)9-11-28-13-26-22-20(23(28)31)16-5-3-4-6-18(16)32-22/h7-8,12-13H,2-6,9-11H2,1H3,(H,25,30)(H,27,29)
InChIKeyYMOPEKRAMUEQBK-UHFFFAOYSA-N
MW473.00 g/mol
LogP4.16
Rot. Bonds7

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

4-chloro-2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]-N-propylbenzamide (PubChem CID 55895738) has the molecular formula C23H25ClN4O3S and a molecular weight of 473.00 g/mol. Its IUPAC name is 4-chloro-2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]-N-propylbenzamide.

Molecular Properties

Compound Name4-chloro-2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]-N-propylbenzamide
PubChem CID55895738
Molecular FormulaC23H25ClN4O3S
Molecular Weight473.00 g/mol
Exact Mass472.13
IUPAC Name4-chloro-2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(Cl)cc1NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C23H25ClN4O3S/c1-2-10-25-21(30)15-8-7-14(24)12-17(15)27-19(29)9-11-28-13-26-22-20(23(28)31)16-5-3-4-6-18(16)32-22/h7-8,12-13H,2-6,9-11H2,1H3,(H,25,30)(H,27,29)
InChIKeyYMOPEKRAMUEQBK-UHFFFAOYSA-N
XLogP4.16
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 25478508
2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]-N-propylpropanamide
CID 46529233
N-(4-bromo-2-chlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 24529370
N-(2,3-dichlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 24529447
3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(1H-pyrazol-5-yl)propanamide
CID 47835668
N-(4-chloro-3-fluorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 55796682
[2-oxo-2-(propylamino)ethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
CID 26984048
N-(2,4-dichlorophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629377
N-[(1S)-1-(4-chlorophenyl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 41490403
N-(2,5-dimethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 17493210
N-(2-methylsulfanylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanamide
CID 55482439
N-(3,4-diethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 27895919

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]-N-propylbenzamide?
The IUPAC name of 4-chloro-2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]-N-propylbenzamide (CID 55895738) is 4-chloro-2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]-N-propylbenzamide.
What is the SMILES notation for 4-chloro-2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]-N-propylbenzamide?
The canonical SMILES for 4-chloro-2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]-N-propylbenzamide is CCCNC(=O)c1ccc(Cl)cc1NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 4-chloro-2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]-N-propylbenzamide?
The InChIKey is YMOPEKRAMUEQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3S/c1-2-10-25-21(30)15-8-7-14(24)12-17(15)27-19(29)9-11-28-13-26-22-20(23(28)31)16-5-3-4-6-18(16)32-22/h7-8,12-13H,2-6,9-11H2,1H3,(H,25,30)(H,27,29).
What are the key properties of 4-chloro-2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]-N-propylbenzamide?
4-chloro-2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]-N-propylbenzamide has a molecular weight of 473.00 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]-N-propylbenzamide is sourced from PubChem (CID 55895738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).