(3S)-3-[3-[6-(ethenylsulfonylmethyl)-3-pyridinyl]phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-2-one

C23H24N2O3S2 — CID 161140208

IUPAC(3S)-3-[3-[6-(ethenylsulfonylmethyl)-3-pyridinyl]phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-2-one
SMILESC=CS(=O)(=O)Cc1ccc(-c2cccc([C@H](C)C(=O)Cc3ncc(CC)s3)c2)cn1
InChIInChI=1S/C23H24N2O3S2/c1-4-21-14-25-23(29-21)12-22(26)16(3)17-7-6-8-18(11-17)19-9-10-20(24-13-19)15-30(27,28)5-2/h5-11,13-14,16H,2,4,12,15H2,1,3H3/t16-/m0/s1
InChIKeyUNIOCGAWSVXYPR-INIZCTEOSA-N
MW440.59 g/mol
LogP4.74
Rot. Bonds9

About (3S)-3-[3-[6-(ethenylsulfonylmethyl)-3-pyridinyl]phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-2-one

(3S)-3-[3-[6-(ethenylsulfonylmethyl)-3-pyridinyl]phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-2-one (PubChem CID 161140208) has the molecular formula C23H24N2O3S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is (3S)-3-[3-[6-(ethenylsulfonylmethyl)-3-pyridinyl]phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-[3-[6-(ethenylsulfonylmethyl)-3-pyridinyl]phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-2-one
PubChem CID161140208
Molecular FormulaC23H24N2O3S2
Molecular Weight440.59 g/mol
Exact Mass440.12
IUPAC Name(3S)-3-[3-[6-(ethenylsulfonylmethyl)-3-pyridinyl]phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-2-one
SMILESC=CS(=O)(=O)Cc1ccc(-c2cccc([C@H](C)C(=O)Cc3ncc(CC)s3)c2)cn1
InChIInChI=1S/C23H24N2O3S2/c1-4-21-14-25-23(29-21)12-22(26)16(3)17-7-6-8-18(11-17)19-9-10-20(24-13-19)15-30(27,28)5-2/h5-11,13-14,16H,2,4,12,15H2,1,3H3/t16-/m0/s1
InChIKeyUNIOCGAWSVXYPR-INIZCTEOSA-N
XLogP4.74
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[6-(ethenylsulfonylmethyl)-3-pyridinyl]phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-2-one?
The IUPAC name of (3S)-3-[3-[6-(ethenylsulfonylmethyl)-3-pyridinyl]phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-2-one (CID 161140208) is (3S)-3-[3-[6-(ethenylsulfonylmethyl)-3-pyridinyl]phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-2-one.
What is the SMILES notation for (3S)-3-[3-[6-(ethenylsulfonylmethyl)-3-pyridinyl]phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-2-one?
The canonical SMILES for (3S)-3-[3-[6-(ethenylsulfonylmethyl)-3-pyridinyl]phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-2-one is C=CS(=O)(=O)Cc1ccc(-c2cccc([C@H](C)C(=O)Cc3ncc(CC)s3)c2)cn1.
What is the InChIKey of (3S)-3-[3-[6-(ethenylsulfonylmethyl)-3-pyridinyl]phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-2-one?
The InChIKey is UNIOCGAWSVXYPR-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24N2O3S2/c1-4-21-14-25-23(29-21)12-22(26)16(3)17-7-6-8-18(11-17)19-9-10-20(24-13-19)15-30(27,28)5-2/h5-11,13-14,16H,2,4,12,15H2,1,3H3/t16-/m0/s1.
What are the key properties of (3S)-3-[3-[6-(ethenylsulfonylmethyl)-3-pyridinyl]phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-2-one?
(3S)-3-[3-[6-(ethenylsulfonylmethyl)-3-pyridinyl]phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-2-one has a molecular weight of 440.59 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[6-(ethenylsulfonylmethyl)-3-pyridinyl]phenyl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-2-one is sourced from PubChem (CID 161140208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).