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

C23H20N4O2S2 — CID 27400494

IUPAC(2S)-N-(4-acetamidophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2ncnc3sc(-c4ccccc4)cc23)cc1
InChIInChI=1S/C23H20N4O2S2/c1-14(21(29)27-18-10-8-17(9-11-18)26-15(2)28)30-22-19-12-20(16-6-4-3-5-7-16)31-23(19)25-13-24-22/h3-14H,1-2H3,(H,26,28)(H,27,29)/t14-/m0/s1
InChIKeyIJTYKXFPGLWESJ-AWEZNQCLSA-N
MW448.57 g/mol
LogP5.44
Rot. Bonds6

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

(2S)-N-(4-acetamidophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide (PubChem CID 27400494) has the molecular formula C23H20N4O2S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is (2S)-N-(4-acetamidophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-acetamidophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
PubChem CID27400494
Molecular FormulaC23H20N4O2S2
Molecular Weight448.57 g/mol
Exact Mass448.10
IUPAC Name(2S)-N-(4-acetamidophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2ncnc3sc(-c4ccccc4)cc23)cc1
InChIInChI=1S/C23H20N4O2S2/c1-14(21(29)27-18-10-8-17(9-11-18)26-15(2)28)30-22-19-12-20(16-6-4-3-5-7-16)31-23(19)25-13-24-22/h3-14H,1-2H3,(H,26,28)(H,27,29)/t14-/m0/s1
InChIKeyIJTYKXFPGLWESJ-AWEZNQCLSA-N
XLogP5.44
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 4675025
(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 (2S)-N-(4-acetamidophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(4-acetamidophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide (CID 27400494) is (2S)-N-(4-acetamidophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(4-acetamidophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(4-acetamidophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide is CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2ncnc3sc(-c4ccccc4)cc23)cc1.
What is the InChIKey of (2S)-N-(4-acetamidophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
The InChIKey is IJTYKXFPGLWESJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20N4O2S2/c1-14(21(29)27-18-10-8-17(9-11-18)26-15(2)28)30-22-19-12-20(16-6-4-3-5-7-16)31-23(19)25-13-24-22/h3-14H,1-2H3,(H,26,28)(H,27,29)/t14-/m0/s1.
What are the key properties of (2S)-N-(4-acetamidophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
(2S)-N-(4-acetamidophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide has a molecular weight of 448.57 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetamidophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide is sourced from PubChem (CID 27400494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).