1-(2-chloro-4-pyridinyl)-3-sulfanylpropan-2-one;1-(2,5-diethoxyphenyl)-3-sulfanylpropan-2-one

C21H26ClNO4S2 — CID 123906294

IUPAC1-(2-chloro-4-pyridinyl)-3-sulfanylpropan-2-one;1-(2,5-diethoxyphenyl)-3-sulfanylpropan-2-one
SMILESCCOc1ccc(OCC)c(CC(=O)CS)c1.O=C(CS)Cc1ccnc(Cl)c1
InChIInChI=1S/C13H18O3S.C8H8ClNOS/c1-3-15-12-5-6-13(16-4-2)10(8-12)7-11(14)9-17;9-8-4-6(1-2-10-8)3-7(11)5-12/h5-6,8,17H,3-4,7,9H2,1-2H3;1-2,4,12H,3,5H2
InChIKeyDYTNHZJOTQBHOR-UHFFFAOYSA-N
MW456.03 g/mol
LogP4.30
Rot. Bonds10

About 1-(2-chloro-4-pyridinyl)-3-sulfanylpropan-2-one;1-(2,5-diethoxyphenyl)-3-sulfanylpropan-2-one

1-(2-chloro-4-pyridinyl)-3-sulfanylpropan-2-one;1-(2,5-diethoxyphenyl)-3-sulfanylpropan-2-one (PubChem CID 123906294) has the molecular formula C21H26ClNO4S2 and a molecular weight of 456.03 g/mol. Its IUPAC name is 1-(2-chloro-4-pyridinyl)-3-sulfanylpropan-2-one;1-(2,5-diethoxyphenyl)-3-sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(2-chloro-4-pyridinyl)-3-sulfanylpropan-2-one;1-(2,5-diethoxyphenyl)-3-sulfanylpropan-2-one
PubChem CID123906294
Molecular FormulaC21H26ClNO4S2
Molecular Weight456.03 g/mol
Exact Mass455.10
IUPAC Name1-(2-chloro-4-pyridinyl)-3-sulfanylpropan-2-one;1-(2,5-diethoxyphenyl)-3-sulfanylpropan-2-one
SMILESCCOc1ccc(OCC)c(CC(=O)CS)c1.O=C(CS)Cc1ccnc(Cl)c1
InChIInChI=1S/C13H18O3S.C8H8ClNOS/c1-3-15-12-5-6-13(16-4-2)10(8-12)7-11(14)9-17;9-8-4-6(1-2-10-8)3-7(11)5-12/h5-6,8,17H,3-4,7,9H2,1-2H3;1-2,4,12H,3,5H2
InChIKeyDYTNHZJOTQBHOR-UHFFFAOYSA-N
XLogP4.30
TPSA65.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.03
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 4685204
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CID 123981340
1-(3-chlorophenyl)-3-(4-ethoxyphenyl)propan-2-one
CID 160743343
1-[3-chloro-4-[(2-chloro-4-pyridinyl)oxy]phenyl]propan-2-one
CID 118200456
1-(2,5-diethoxyphenyl)ethanone
CID 4075332
1,4-diethoxy-2-prop-2-enylbenzene
CID 24770734
methyl 4-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]pyridine-2-carboxylate
CID 164963811
1-(3-ethoxy-4-hydroxyphenyl)butan-2-one
CID 154133962
2-chloro-4-(3-chloro-4-ethoxyphenyl)pyridine
CID 164891716
(2,5-diethoxyphenyl)boronic acid
CID 45094210
1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 59599539

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-pyridinyl)-3-sulfanylpropan-2-one;1-(2,5-diethoxyphenyl)-3-sulfanylpropan-2-one?
The IUPAC name of 1-(2-chloro-4-pyridinyl)-3-sulfanylpropan-2-one;1-(2,5-diethoxyphenyl)-3-sulfanylpropan-2-one (CID 123906294) is 1-(2-chloro-4-pyridinyl)-3-sulfanylpropan-2-one;1-(2,5-diethoxyphenyl)-3-sulfanylpropan-2-one.
What is the SMILES notation for 1-(2-chloro-4-pyridinyl)-3-sulfanylpropan-2-one;1-(2,5-diethoxyphenyl)-3-sulfanylpropan-2-one?
The canonical SMILES for 1-(2-chloro-4-pyridinyl)-3-sulfanylpropan-2-one;1-(2,5-diethoxyphenyl)-3-sulfanylpropan-2-one is CCOc1ccc(OCC)c(CC(=O)CS)c1.O=C(CS)Cc1ccnc(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-pyridinyl)-3-sulfanylpropan-2-one;1-(2,5-diethoxyphenyl)-3-sulfanylpropan-2-one?
The InChIKey is DYTNHZJOTQBHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S.C8H8ClNOS/c1-3-15-12-5-6-13(16-4-2)10(8-12)7-11(14)9-17;9-8-4-6(1-2-10-8)3-7(11)5-12/h5-6,8,17H,3-4,7,9H2,1-2H3;1-2,4,12H,3,5H2.
What are the key properties of 1-(2-chloro-4-pyridinyl)-3-sulfanylpropan-2-one;1-(2,5-diethoxyphenyl)-3-sulfanylpropan-2-one?
1-(2-chloro-4-pyridinyl)-3-sulfanylpropan-2-one;1-(2,5-diethoxyphenyl)-3-sulfanylpropan-2-one has a molecular weight of 456.03 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-pyridinyl)-3-sulfanylpropan-2-one;1-(2,5-diethoxyphenyl)-3-sulfanylpropan-2-one is sourced from PubChem (CID 123906294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).