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

C24H28N4O3S — CID 46541554

IUPAC3-methyl-N-[4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C24H28N4O3S/c1-15(2)13-21(30)27-17-9-7-16(8-10-17)26-20(29)11-12-28-14-25-23-22(24(28)31)18-5-3-4-6-19(18)32-23/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyZGKNNZOKETUZEK-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.35
Rot. Bonds7

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

3-methyl-N-[4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide (PubChem CID 46541554) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 3-methyl-N-[4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide
PubChem CID46541554
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name3-methyl-N-[4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C24H28N4O3S/c1-15(2)13-21(30)27-17-9-7-16(8-10-17)26-20(29)11-12-28-14-25-23-22(24(28)31)18-5-3-4-6-19(18)32-23/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyZGKNNZOKETUZEK-UHFFFAOYSA-N
XLogP4.35
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-diethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 27895919
N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 51270766
N-(4-chloro-3-fluorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 55796682
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
N-(3-chlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 25478508
methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate
CID 42891042
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
3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(1H-pyrazol-5-yl)propanamide
CID 47835668
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
N-(2-amino-2-methylpropyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 119627956
2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]-N-propylpropanamide
CID 46529233
3-methyl-N-[4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide
CID 33030651

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide?
The IUPAC name of 3-methyl-N-[4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide (CID 46541554) is 3-methyl-N-[4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide?
The canonical SMILES for 3-methyl-N-[4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide is CC(C)CC(=O)Nc1ccc(NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)cc1.
What is the InChIKey of 3-methyl-N-[4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide?
The InChIKey is ZGKNNZOKETUZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-15(2)13-21(30)27-17-9-7-16(8-10-17)26-20(29)11-12-28-14-25-23-22(24(28)31)18-5-3-4-6-19(18)32-23/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of 3-methyl-N-[4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide?
3-methyl-N-[4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide has a molecular weight of 452.58 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide is sourced from PubChem (CID 46541554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).