(3S)-3-[2-[(4-tert-butylphenoxy)methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]piperidine-2,6-dione;molecular hydrogen

C22H26N2O4S — CID 153374638

IUPAC(3S)-3-[2-[(4-tert-butylphenoxy)methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]piperidine-2,6-dione;molecular hydrogen
SMILESCC(C)(C)c1ccc(OCc2cc3c(s2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)cc1.[H][H]
InChIInChI=1S/C22H24N2O4S.H2/c1-22(2,3)14-4-6-15(7-5-14)28-12-16-10-13-11-24(21(27)19(13)29-16)17-8-9-18(25)23-20(17)26;/h4-7,10,17H,8-9,11-12H2,1-3H3,(H,23,25,26);1H/t17-;/m0./s1
InChIKeyPGFXIAUJZAYMCY-LMOVPXPDSA-N
MW414.53 g/mol
LogP3.63
Rot. Bonds4

About (3S)-3-[2-[(4-tert-butylphenoxy)methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]piperidine-2,6-dione;molecular hydrogen

(3S)-3-[2-[(4-tert-butylphenoxy)methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]piperidine-2,6-dione;molecular hydrogen (PubChem CID 153374638) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is (3S)-3-[2-[(4-tert-butylphenoxy)methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]piperidine-2,6-dione;molecular hydrogen.

Molecular Properties

Compound Name(3S)-3-[2-[(4-tert-butylphenoxy)methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]piperidine-2,6-dione;molecular hydrogen
PubChem CID153374638
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name(3S)-3-[2-[(4-tert-butylphenoxy)methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]piperidine-2,6-dione;molecular hydrogen
SMILESCC(C)(C)c1ccc(OCc2cc3c(s2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)cc1.[H][H]
InChIInChI=1S/C22H24N2O4S.H2/c1-22(2,3)14-4-6-15(7-5-14)28-12-16-10-13-11-24(21(27)19(13)29-16)17-8-9-18(25)23-20(17)26;/h4-7,10,17H,8-9,11-12H2,1-3H3,(H,23,25,26);1H/t17-;/m0./s1
InChIKeyPGFXIAUJZAYMCY-LMOVPXPDSA-N
XLogP3.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butylphenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-2-oxoacetamide
CID 155316213
[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl carbamate
CID 134608341
3-[(4-tert-butylphenoxy)methyl]-5-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-4H-thieno[3,4-c]pyrrol-6-one;molecular hydrogen
CID 163855419
1-(4-cyanophenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea
CID 155316429
3-[6-(2-bromoethoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167272836
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] hypoiodite
CID 146411045
3-[6-[(4-methylcyclohexyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155331384
tert-butyl 2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]acetate
CID 178169099
2-(2-chloro-4-methylphenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-2,2-difluoroacetamide
CID 175231456
3-[3-[(4-methylphenoxy)methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 163269119
3-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167543714
1-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-3-(4-methyl-3-pyrrolidin-1-ylphenyl)urea
CID 155316199

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[(4-tert-butylphenoxy)methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]piperidine-2,6-dione;molecular hydrogen?
The IUPAC name of (3S)-3-[2-[(4-tert-butylphenoxy)methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]piperidine-2,6-dione;molecular hydrogen (CID 153374638) is (3S)-3-[2-[(4-tert-butylphenoxy)methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]piperidine-2,6-dione;molecular hydrogen.
What is the SMILES notation for (3S)-3-[2-[(4-tert-butylphenoxy)methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]piperidine-2,6-dione;molecular hydrogen?
The canonical SMILES for (3S)-3-[2-[(4-tert-butylphenoxy)methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]piperidine-2,6-dione;molecular hydrogen is CC(C)(C)c1ccc(OCc2cc3c(s2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)cc1.[H][H].
What is the InChIKey of (3S)-3-[2-[(4-tert-butylphenoxy)methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]piperidine-2,6-dione;molecular hydrogen?
The InChIKey is PGFXIAUJZAYMCY-LMOVPXPDSA-N. The full InChI is InChI=1S/C22H24N2O4S.H2/c1-22(2,3)14-4-6-15(7-5-14)28-12-16-10-13-11-24(21(27)19(13)29-16)17-8-9-18(25)23-20(17)26;/h4-7,10,17H,8-9,11-12H2,1-3H3,(H,23,25,26);1H/t17-;/m0./s1.
What are the key properties of (3S)-3-[2-[(4-tert-butylphenoxy)methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]piperidine-2,6-dione;molecular hydrogen?
(3S)-3-[2-[(4-tert-butylphenoxy)methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]piperidine-2,6-dione;molecular hydrogen has a molecular weight of 414.53 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[(4-tert-butylphenoxy)methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]piperidine-2,6-dione;molecular hydrogen is sourced from PubChem (CID 153374638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).