(3S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfanylpropan-1-one

C22H22O4S — CID 1184773

IUPAC(3S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfanylpropan-1-one
SMILESCOc1ccc([C@H](CC(=O)c2ccco2)Sc2ccc(C)cc2)cc1OC
InChIInChI=1S/C22H22O4S/c1-15-6-9-17(10-7-15)27-22(14-18(23)19-5-4-12-26-19)16-8-11-20(24-2)21(13-16)25-3/h4-13,22H,14H2,1-3H3/t22-/m0/s1
InChIKeyVWSCPVRFBROROV-QFIPXVFZSA-N
MW382.48 g/mol
LogP5.71
Rot. Bonds8

About (3S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfanylpropan-1-one

(3S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfanylpropan-1-one (PubChem CID 1184773) has the molecular formula C22H22O4S and a molecular weight of 382.48 g/mol. Its IUPAC name is (3S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(3S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfanylpropan-1-one
PubChem CID1184773
Molecular FormulaC22H22O4S
Molecular Weight382.48 g/mol
Exact Mass382.12
IUPAC Name(3S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfanylpropan-1-one
SMILESCOc1ccc([C@H](CC(=O)c2ccco2)Sc2ccc(C)cc2)cc1OC
InChIInChI=1S/C22H22O4S/c1-15-6-9-17(10-7-15)27-22(14-18(23)19-5-4-12-26-19)16-8-11-20(24-2)21(13-16)25-3/h4-13,22H,14H2,1-3H3/t22-/m0/s1
InChIKeyVWSCPVRFBROROV-QFIPXVFZSA-N
XLogP5.71
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.48
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-(2-aminophenyl)sulfanyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)propan-1-one
CID 1212518
2-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylacetic acid
CID 71680534
1-(3,4-dimethoxyphenyl)-3-(furan-2-yl)propane-1,3-dione
CID 43321207
3-(4-chlorophenyl)sulfanyl-1-(furan-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 3423254
(3S)-3-(3,4-dimethoxyphenyl)-3-(furan-2-carbonylamino)propanoate
CID 6943067
(3S)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)sulfanyl-1-phenylpropan-1-one
CID 27017702
(2-methoxy-4-propan-2-ylphenyl) furan-2-carboxylate
CID 58189999
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one
CID 101439265
3-(3,4-dimethoxyphenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 43834980
N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]furan-2-carboxamide
CID 110314871
N-[(R)-(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]furan-2-carboxamide
CID 1128199
1-(furan-2-yl)-2-(4-methylphenoxy)ethanone
CID 43413085

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfanylpropan-1-one?
The IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfanylpropan-1-one (CID 1184773) is (3S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfanylpropan-1-one.
What is the SMILES notation for (3S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfanylpropan-1-one?
The canonical SMILES for (3S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfanylpropan-1-one is COc1ccc([C@H](CC(=O)c2ccco2)Sc2ccc(C)cc2)cc1OC.
What is the InChIKey of (3S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfanylpropan-1-one?
The InChIKey is VWSCPVRFBROROV-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22O4S/c1-15-6-9-17(10-7-15)27-22(14-18(23)19-5-4-12-26-19)16-8-11-20(24-2)21(13-16)25-3/h4-13,22H,14H2,1-3H3/t22-/m0/s1.
What are the key properties of (3S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfanylpropan-1-one?
(3S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfanylpropan-1-one has a molecular weight of 382.48 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfanylpropan-1-one is sourced from PubChem (CID 1184773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).