(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide

C23H19N3O3S2 — CID 40862764

IUPAC(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
SMILESC[C@@H](Sc1ncnc2sc(-c3ccccc3)cc12)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H19N3O3S2/c1-14(21(27)24-11-15-7-8-18-19(9-15)29-13-28-18)30-22-17-10-20(16-5-3-2-4-6-16)31-23(17)26-12-25-22/h2-10,12,14H,11,13H2,1H3,(H,24,27)/t14-/m1/s1
InChIKeyZHPCFKKFTDMPRY-CQSZACIVSA-N
MW449.56 g/mol
LogP4.88
Rot. Bonds6

About (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide (PubChem CID 40862764) has the molecular formula C23H19N3O3S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
PubChem CID40862764
Molecular FormulaC23H19N3O3S2
Molecular Weight449.56 g/mol
Exact Mass449.09
IUPAC Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
SMILESC[C@@H](Sc1ncnc2sc(-c3ccccc3)cc12)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H19N3O3S2/c1-14(21(27)24-11-15-7-8-18-19(9-15)29-13-28-18)30-22-17-10-20(16-5-3-2-4-6-16)31-23(17)26-12-25-22/h2-10,12,14H,11,13H2,1H3,(H,24,27)/t14-/m1/s1
InChIKeyZHPCFKKFTDMPRY-CQSZACIVSA-N
XLogP4.88
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide
CID 41137697
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7144873
methyl (2S)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
CID 725204
(2S)-N-(4-acetamidophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 27400494
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 2100867
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2627585
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 4814207
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3955520
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 2099243
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 3983625
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 17411916
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanamide
CID 7467349

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide (CID 40862764) is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide is C[C@@H](Sc1ncnc2sc(-c3ccccc3)cc12)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
The InChIKey is ZHPCFKKFTDMPRY-CQSZACIVSA-N. The full InChI is InChI=1S/C23H19N3O3S2/c1-14(21(27)24-11-15-7-8-18-19(9-15)29-13-28-18)30-22-17-10-20(16-5-3-2-4-6-16)31-23(17)26-12-25-22/h2-10,12,14H,11,13H2,1H3,(H,24,27)/t14-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide has a molecular weight of 449.56 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide is sourced from PubChem (CID 40862764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).