N-(1-adamantyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide

C26H29N3O2S — CID 24531724

IUPACN-(1-adamantyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
SMILESCc1ccc(-c2csc3ncn(CCC(=O)NC45CC6CC(CC(C6)C4)C5)c(=O)c23)cc1
InChIInChI=1S/C26H29N3O2S/c1-16-2-4-20(5-3-16)21-14-32-24-23(21)25(31)29(15-27-24)7-6-22(30)28-26-11-17-8-18(12-26)10-19(9-17)13-26/h2-5,14-15,17-19H,6-13H2,1H3,(H,28,30)
InChIKeyNTVKGHUULLOCRB-UHFFFAOYSA-N
MW447.60 g/mol
LogP4.91
Rot. Bonds5

About N-(1-adamantyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide

N-(1-adamantyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide (PubChem CID 24531724) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is N-(1-adamantyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
PubChem CID24531724
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC NameN-(1-adamantyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
SMILESCc1ccc(-c2csc3ncn(CCC(=O)NC45CC6CC(CC(C6)C4)C5)c(=O)c23)cc1
InChIInChI=1S/C26H29N3O2S/c1-16-2-4-20(5-3-16)21-14-32-24-23(21)25(31)29(15-27-24)7-6-22(30)28-26-11-17-8-18(12-26)10-19(9-17)13-26/h2-5,14-15,17-19H,6-13H2,1H3,(H,28,30)
InChIKeyNTVKGHUULLOCRB-UHFFFAOYSA-N
XLogP4.91
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 51274519
N-ethyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 17452209
N-cycloheptyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27646902
methyl 4-methyl-1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]cyclohexane-1-carboxylate
CID 55809058
N-(2-amino-1-cyclopropylethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide;hydrochloride
CID 119617445
3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-prop-2-enylpropanamide
CID 27007435
N-[[1-(dimethylamino)cyclopentyl]methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 55735492
N-(2-methoxyethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27659439
2-methyl-N-[4-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]phenyl]propanamide
CID 46669196
N-(3-aminobutyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 119499343
N-(3-hydroxy-2-pyridinyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 30162425
3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[3-(propanoylamino)phenyl]propanamide
CID 46568392

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The IUPAC name of N-(1-adamantyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide (CID 24531724) is N-(1-adamantyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide.
What is the SMILES notation for N-(1-adamantyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The canonical SMILES for N-(1-adamantyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide is Cc1ccc(-c2csc3ncn(CCC(=O)NC45CC6CC(CC(C6)C4)C5)c(=O)c23)cc1.
What is the InChIKey of N-(1-adamantyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The InChIKey is NTVKGHUULLOCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-16-2-4-20(5-3-16)21-14-32-24-23(21)25(31)29(15-27-24)7-6-22(30)28-26-11-17-8-18(12-26)10-19(9-17)13-26/h2-5,14-15,17-19H,6-13H2,1H3,(H,28,30).
What are the key properties of N-(1-adamantyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
N-(1-adamantyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide has a molecular weight of 447.60 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 24531724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).