2-[[2-[1-(4-methoxyphenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]sulfanyl]acetic acid

C19H23NO4S — CID 69451879

IUPAC2-[[2-[1-(4-methoxyphenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]sulfanyl]acetic acid
SMILESCOc1ccc(C(C)N2C(=O)C3=C(CCCC3)C2SCC(=O)O)cc1
InChIInChI=1S/C19H23NO4S/c1-12(13-7-9-14(24-2)10-8-13)20-18(23)15-5-3-4-6-16(15)19(20)25-11-17(21)22/h7-10,12,19H,3-6,11H2,1-2H3,(H,21,22)
InChIKeyVVOBQDCOBDKQPS-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.61
Rot. Bonds6

About 2-[[2-[1-(4-methoxyphenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]sulfanyl]acetic acid

2-[[2-[1-(4-methoxyphenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]sulfanyl]acetic acid (PubChem CID 69451879) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 2-[[2-[1-(4-methoxyphenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-[1-(4-methoxyphenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]sulfanyl]acetic acid
PubChem CID69451879
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name2-[[2-[1-(4-methoxyphenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]sulfanyl]acetic acid
SMILESCOc1ccc(C(C)N2C(=O)C3=C(CCCC3)C2SCC(=O)O)cc1
InChIInChI=1S/C19H23NO4S/c1-12(13-7-9-14(24-2)10-8-13)20-18(23)15-5-3-4-6-16(15)19(20)25-11-17(21)22/h7-10,12,19H,3-6,11H2,1-2H3,(H,21,22)
InChIKeyVVOBQDCOBDKQPS-UHFFFAOYSA-N
XLogP3.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[1-(4-methoxyphenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

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CID 66421382
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CID 69347768
1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-3-one
CID 66242832
3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoic acid
CID 3121010
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-methoxyphenyl)propanoic acid
CID 168506661
3-(4-hydroxy-2-oxopyrrolidin-1-yl)-3-(4-methoxyphenyl)propanoic acid
CID 168701581
5-[4-[(1S)-1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-5-oxopentanoic acid
CID 2051092

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(4-methoxyphenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-[1-(4-methoxyphenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]sulfanyl]acetic acid (CID 69451879) is 2-[[2-[1-(4-methoxyphenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-[1-(4-methoxyphenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-[1-(4-methoxyphenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]sulfanyl]acetic acid is COc1ccc(C(C)N2C(=O)C3=C(CCCC3)C2SCC(=O)O)cc1.
What is the InChIKey of 2-[[2-[1-(4-methoxyphenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]sulfanyl]acetic acid?
The InChIKey is VVOBQDCOBDKQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-12(13-7-9-14(24-2)10-8-13)20-18(23)15-5-3-4-6-16(15)19(20)25-11-17(21)22/h7-10,12,19H,3-6,11H2,1-2H3,(H,21,22).
What are the key properties of 2-[[2-[1-(4-methoxyphenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]sulfanyl]acetic acid?
2-[[2-[1-(4-methoxyphenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]sulfanyl]acetic acid has a molecular weight of 361.46 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(4-methoxyphenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]sulfanyl]acetic acid is sourced from PubChem (CID 69451879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).