N-(4-bromophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide

C21H16BrN3OS2 — CID 4675025

IUPACN-(4-bromophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
SMILESCC(Sc1ncnc2sc(-c3ccccc3)cc12)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H16BrN3OS2/c1-13(19(26)25-16-9-7-15(22)8-10-16)27-20-17-11-18(14-5-3-2-4-6-14)28-21(17)24-12-23-20/h2-13H,1H3,(H,25,26)
InChIKeySCLGJIYUALLKRG-UHFFFAOYSA-N
MW470.42 g/mol
LogP6.24
Rot. Bonds5

About N-(4-bromophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide

N-(4-bromophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide (PubChem CID 4675025) has the molecular formula C21H16BrN3OS2 and a molecular weight of 470.42 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
PubChem CID4675025
Molecular FormulaC21H16BrN3OS2
Molecular Weight470.42 g/mol
Exact Mass468.99
IUPAC NameN-(4-bromophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
SMILESCC(Sc1ncnc2sc(-c3ccccc3)cc12)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H16BrN3OS2/c1-13(19(26)25-16-9-7-15(22)8-10-16)27-20-17-11-18(14-5-3-2-4-6-14)28-21(17)24-12-23-20/h2-13H,1H3,(H,25,26)
InChIKeySCLGJIYUALLKRG-UHFFFAOYSA-N
XLogP6.24
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.42
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(4-acetamidophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 27400494
(2R)-N-(9,10-dioxoanthracen-2-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 98407624
N-(2-chlorophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 4207303
2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 3650708
N-(2,5-dimethylphenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 3497069
methyl (2S)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
CID 725204
(2R)-N-cyclopentyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7558284
(2R)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7558288
(2R)-N-(3-cyanothiophen-2-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 41208482
N-(4-fluorophenyl)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 18283834
1-(azepan-1-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 46620621
2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 16541513

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
The IUPAC name of N-(4-bromophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide (CID 4675025) is N-(4-bromophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
The canonical SMILES for N-(4-bromophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide is CC(Sc1ncnc2sc(-c3ccccc3)cc12)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
The InChIKey is SCLGJIYUALLKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3OS2/c1-13(19(26)25-16-9-7-15(22)8-10-16)27-20-17-11-18(14-5-3-2-4-6-14)28-21(17)24-12-23-20/h2-13H,1H3,(H,25,26).
What are the key properties of N-(4-bromophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
N-(4-bromophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide has a molecular weight of 470.42 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide is sourced from PubChem (CID 4675025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).