1-(azepan-1-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one

C21H23N3OS2 — CID 46620621

IUPAC1-(azepan-1-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one
SMILESCC(Sc1ncnc2sc(-c3ccccc3)cc12)C(=O)N1CCCCCC1
InChIInChI=1S/C21H23N3OS2/c1-15(21(25)24-11-7-2-3-8-12-24)26-19-17-13-18(16-9-5-4-6-10-16)27-20(17)23-14-22-19/h4-6,9-10,13-15H,2-3,7-8,11-12H2,1H3
InChIKeyREMUSGOHEUURFD-UHFFFAOYSA-N
MW397.57 g/mol
LogP5.24
Rot. Bonds4

About 1-(azepan-1-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one

1-(azepan-1-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one (PubChem CID 46620621) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one
PubChem CID46620621
Molecular FormulaC21H23N3OS2
Molecular Weight397.57 g/mol
Exact Mass397.13
IUPAC Name1-(azepan-1-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one
SMILESCC(Sc1ncnc2sc(-c3ccccc3)cc12)C(=O)N1CCCCCC1
InChIInChI=1S/C21H23N3OS2/c1-15(21(25)24-11-7-2-3-8-12-24)26-19-17-13-18(16-9-5-4-6-10-16)27-20(17)23-14-22-19/h4-6,9-10,13-15H,2-3,7-8,11-12H2,1H3
InChIKeyREMUSGOHEUURFD-UHFFFAOYSA-N
XLogP5.24
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7888355
(2R)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7558288
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
N-(2-chlorophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 4207303
(2S)-N-(4-acetamidophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 27400494
N-(4-bromophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 4675025
2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 3650708
2-phenyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 18137836
N-(2,5-dimethylphenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 3497069
2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 16541513
(2S)-N,N-dimethyl-2-phenyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 40647327

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one (CID 46620621) is 1-(azepan-1-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one is CC(Sc1ncnc2sc(-c3ccccc3)cc12)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one?
The InChIKey is REMUSGOHEUURFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS2/c1-15(21(25)24-11-7-2-3-8-12-24)26-19-17-13-18(16-9-5-4-6-10-16)27-20(17)23-14-22-19/h4-6,9-10,13-15H,2-3,7-8,11-12H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one?
1-(azepan-1-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one has a molecular weight of 397.57 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one is sourced from PubChem (CID 46620621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).