[(1S)-1-(4-ethylphenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-dimethylazanium

C18H23N4S+ — CID 9107842

IUPAC[(1S)-1-(4-ethylphenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-dimethylazanium
SMILESCCc1ccc([C@@H](CNc2ncnc3sccc23)[NH+](C)C)cc1
InChIInChI=1S/C18H22N4S/c1-4-13-5-7-14(8-6-13)16(22(2)3)11-19-17-15-9-10-23-18(15)21-12-20-17/h5-10,12,16H,4,11H2,1-3H3,(H,19,20,21)/p+1/t16-/m1/s1
InChIKeyPFFLLGMFOIBHKA-MRXNPFEDSA-O
MW327.48 g/mol
LogP2.55
Rot. Bonds6

About [(1S)-1-(4-ethylphenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-dimethylazanium

[(1S)-1-(4-ethylphenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-dimethylazanium (PubChem CID 9107842) has the molecular formula C18H23N4S+ and a molecular weight of 327.48 g/mol. Its IUPAC name is [(1S)-1-(4-ethylphenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-(4-ethylphenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-dimethylazanium
PubChem CID9107842
Molecular FormulaC18H23N4S+
Molecular Weight327.48 g/mol
Exact Mass327.16
IUPAC Name[(1S)-1-(4-ethylphenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-dimethylazanium
SMILESCCc1ccc([C@@H](CNc2ncnc3sccc23)[NH+](C)C)cc1
InChIInChI=1S/C18H22N4S/c1-4-13-5-7-14(8-6-13)16(22(2)3)11-19-17-15-9-10-23-18(15)21-12-20-17/h5-10,12,16H,4,11H2,1-3H3,(H,19,20,21)/p+1/t16-/m1/s1
InChIKeyPFFLLGMFOIBHKA-MRXNPFEDSA-O
XLogP2.55
TPSA42.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(thieno[2,3-d]pyrimidin-4-ylamino)pentan-2-ol
CID 115622916
N-(2,2-dimethylpropyl)thieno[2,3-d]pyrimidin-4-amine
CID 13038283
N-(2-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidin-4-amine
CID 113222136
N-octylthieno[2,3-d]pyrimidin-4-amine
CID 13038312
N-propyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine
CID 62663560
N-[(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 2457693
N-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
CID 52677951
N-[2-(4-ethylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
CID 71684939
1-(2-methylpropoxy)-3-(thieno[2,3-d]pyrimidin-4-ylamino)propan-2-ol
CID 56684752
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thieno[2,3-d]pyrimidin-4-amine
CID 4798081
4-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]phenol
CID 47060280
N-[(2R)-2-methyl-3-piperidin-1-ylpropyl]thieno[2,3-d]pyrimidin-4-amine
CID 51891886

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-ethylphenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-dimethylazanium?
The IUPAC name of [(1S)-1-(4-ethylphenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-dimethylazanium (CID 9107842) is [(1S)-1-(4-ethylphenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-(4-ethylphenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-(4-ethylphenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-dimethylazanium is CCc1ccc([C@@H](CNc2ncnc3sccc23)[NH+](C)C)cc1.
What is the InChIKey of [(1S)-1-(4-ethylphenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-dimethylazanium?
The InChIKey is PFFLLGMFOIBHKA-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H22N4S/c1-4-13-5-7-14(8-6-13)16(22(2)3)11-19-17-15-9-10-23-18(15)21-12-20-17/h5-10,12,16H,4,11H2,1-3H3,(H,19,20,21)/p+1/t16-/m1/s1.
What are the key properties of [(1S)-1-(4-ethylphenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-dimethylazanium?
[(1S)-1-(4-ethylphenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-dimethylazanium has a molecular weight of 327.48 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-ethylphenyl)-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-dimethylazanium is sourced from PubChem (CID 9107842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).