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

C25H23N3O4S — CID 17434330

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
SMILESCc1ccc(-c2csc3ncn(CCC(=O)NCC4COc5ccccc5O4)c(=O)c23)cc1
InChIInChI=1S/C25H23N3O4S/c1-16-6-8-17(9-7-16)19-14-33-24-23(19)25(30)28(15-27-24)11-10-22(29)26-12-18-13-31-20-4-2-3-5-21(20)32-18/h2-9,14-15,18H,10-13H2,1H3,(H,26,29)
InChIKeyDEXZECRSYBDQDL-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.78
Rot. Bonds6

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

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide (PubChem CID 17434330) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
PubChem CID17434330
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
SMILESCc1ccc(-c2csc3ncn(CCC(=O)NCC4COc5ccccc5O4)c(=O)c23)cc1
InChIInChI=1S/C25H23N3O4S/c1-16-6-8-17(9-7-16)19-14-33-24-23(19)25(30)28(15-27-24)11-10-22(29)26-12-18-13-31-20-4-2-3-5-21(20)32-18/h2-9,14-15,18H,10-13H2,1H3,(H,26,29)
InChIKeyDEXZECRSYBDQDL-UHFFFAOYSA-N
XLogP3.78
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N'-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 46664397
N-ethyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 17452209
N-methyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 51274519
3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 46403337
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 39724116
3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-prop-2-enylpropanamide
CID 27007435
N-(3-aminobutyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 119499343
N-cycloheptyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27646902
N-(2-methoxyethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27659439
N-[[1-(dimethylamino)cyclopentyl]methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 55735492
2-fluoro-N-[2-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]ethyl]benzamide
CID 55974695
N-[(1-methylbenzimidazol-2-yl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 134041396

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide (CID 17434330) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide is Cc1ccc(-c2csc3ncn(CCC(=O)NCC4COc5ccccc5O4)c(=O)c23)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The InChIKey is DEXZECRSYBDQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-16-6-8-17(9-7-16)19-14-33-24-23(19)25(30)28(15-27-24)11-10-22(29)26-12-18-13-31-20-4-2-3-5-21(20)32-18/h2-9,14-15,18H,10-13H2,1H3,(H,26,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide has a molecular weight of 461.54 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 17434330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).