(2S)-2-ethylsulfanyl-1-[2-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one

C18H23N3O2S — CID 97435799

IUPAC(2S)-2-ethylsulfanyl-1-[2-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one
SMILESCCS[C@@H](C)C(=O)N1CCc2nc(-c3ccc(OC)cc3)[nH]c2C1
InChIInChI=1S/C18H23N3O2S/c1-4-24-12(2)18(22)21-10-9-15-16(11-21)20-17(19-15)13-5-7-14(23-3)8-6-13/h5-8,12H,4,9-11H2,1-3H3,(H,19,20)/t12-/m0/s1
InChIKeyALWJYMFBOQSKTE-LBPRGKRZSA-N
MW345.47 g/mol
LogP3.11
Rot. Bonds5

About (2S)-2-ethylsulfanyl-1-[2-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one

(2S)-2-ethylsulfanyl-1-[2-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one (PubChem CID 97435799) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is (2S)-2-ethylsulfanyl-1-[2-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-ethylsulfanyl-1-[2-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one
PubChem CID97435799
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name(2S)-2-ethylsulfanyl-1-[2-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one
SMILESCCS[C@@H](C)C(=O)N1CCc2nc(-c3ccc(OC)cc3)[nH]c2C1
InChIInChI=1S/C18H23N3O2S/c1-4-24-12(2)18(22)21-10-9-15-16(11-21)20-17(19-15)13-5-7-14(23-3)8-6-13/h5-8,12H,4,9-11H2,1-3H3,(H,19,20)/t12-/m0/s1
InChIKeyALWJYMFBOQSKTE-LBPRGKRZSA-N
XLogP3.11
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[2-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-1-piperidin-1-ylpropan-1-one
CID 97434224
2-[2-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]acetamide
CID 72908659
1-ethyl-4-[2-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyridin-2-one
CID 72895390
[2-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-pyrrolidin-3-ylmethanone
CID 72931543
1-[2-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[(2S)-morpholin-2-yl]ethanone
CID 97438500
2-phenyl-1-(2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one
CID 72882017
(2R)-1-[2-(3-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(4-methylpiperazin-1-yl)propan-1-one
CID 97435822
butyl 2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
CID 72863884
(2S)-2-hydroxy-1-[2-(3-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-phenylpropan-1-one
CID 72844581
4-[5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid
CID 118776012
1-(2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butane-1,2-dione
CID 72843643
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7896606

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethylsulfanyl-1-[2-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one?
The IUPAC name of (2S)-2-ethylsulfanyl-1-[2-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one (CID 97435799) is (2S)-2-ethylsulfanyl-1-[2-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for (2S)-2-ethylsulfanyl-1-[2-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for (2S)-2-ethylsulfanyl-1-[2-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one is CCS[C@@H](C)C(=O)N1CCc2nc(-c3ccc(OC)cc3)[nH]c2C1.
What is the InChIKey of (2S)-2-ethylsulfanyl-1-[2-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one?
The InChIKey is ALWJYMFBOQSKTE-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-4-24-12(2)18(22)21-10-9-15-16(11-21)20-17(19-15)13-5-7-14(23-3)8-6-13/h5-8,12H,4,9-11H2,1-3H3,(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-ethylsulfanyl-1-[2-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one?
(2S)-2-ethylsulfanyl-1-[2-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one has a molecular weight of 345.47 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethylsulfanyl-1-[2-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 97435799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).