(3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]azetidin-2-one

C22H21NO4S — CID 11047527

IUPAC(3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]azetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@@H](C)[C@H]2c2occc2[S@@](=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H21NO4S/c1-14-4-10-18(11-5-14)28(25)19-12-13-27-21(19)20-15(2)22(24)23(20)16-6-8-17(26-3)9-7-16/h4-13,15,20H,1-3H3/t15-,20-,28-/m0/s1
InChIKeyILIIJCQAQQFHHB-WNWBNICRSA-N
MW395.48 g/mol
LogP4.49
Rot. Bonds5

About (3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]azetidin-2-one

(3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]azetidin-2-one (PubChem CID 11047527) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is (3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]azetidin-2-one
PubChem CID11047527
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name(3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]azetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@@H](C)[C@H]2c2occc2[S@@](=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H21NO4S/c1-14-4-10-18(11-5-14)28(25)19-12-13-27-21(19)20-15(2)22(24)23(20)16-6-8-17(26-3)9-7-16/h4-13,15,20H,1-3H3/t15-,20-,28-/m0/s1
InChIKeyILIIJCQAQQFHHB-WNWBNICRSA-N
XLogP4.49
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-(4-methoxyphenyl)-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]-3-phenylmethoxyazetidin-2-one
CID 10907071
1-(4-methoxyphenyl)-3-methyl-4-(4-methylphenyl)azetidin-2-one
CID 75219177
(3S,4R)-3-methoxy-1-(4-methoxyphenyl)-4-(4-methylphenyl)azetidin-2-one
CID 102052302
(3S,4S)-3-methyl-1-(4-methylphenyl)-4-phenylazetidin-2-one
CID 154718550
actinium;(4R)-4-(furan-2-yl)-3-hydroxy-1-(4-methoxyphenyl)azetidin-2-one
CID 59880313
4-(furan-2-yl)-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one
CID 73312428
(3S,4R)-3-hydroxy-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 11392395
(4R)-1-(4-methoxyphenyl)-3-methyl-4-[(2S,3S)-3-methyloxiran-2-yl]azetidin-2-one
CID 44596638
(3S,4S)-1,4-bis(4-methoxyphenyl)-3-(4-methylphenyl)sulfanylazetidin-2-one
CID 154585966
(3S,4R)-1,4-bis(4-methoxyphenyl)-3-methylsulfinylazetidin-2-one
CID 53493590
methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate
CID 122404650
(4S)-1-(4-methoxyphenyl)-5-(4-methylphenyl)sulfinyl-4-phenyl-3,4-dihydropyridin-2-one
CID 101049773

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]azetidin-2-one?
The IUPAC name of (3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]azetidin-2-one (CID 11047527) is (3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]azetidin-2-one?
The canonical SMILES for (3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]azetidin-2-one is COc1ccc(N2C(=O)[C@@H](C)[C@H]2c2occc2[S@@](=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]azetidin-2-one?
The InChIKey is ILIIJCQAQQFHHB-WNWBNICRSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-14-4-10-18(11-5-14)28(25)19-12-13-27-21(19)20-15(2)22(24)23(20)16-6-8-17(26-3)9-7-16/h4-13,15,20H,1-3H3/t15-,20-,28-/m0/s1.
What are the key properties of (3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]azetidin-2-one?
(3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]azetidin-2-one has a molecular weight of 395.48 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-[3-[(S)-(4-methylphenyl)sulfinyl]furan-2-yl]azetidin-2-one is sourced from PubChem (CID 11047527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).