3-[3-[6-(3-chloro-4-methylphenyl)-3-oxohexyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;3-[3-[4-(4,5-dimethylpyrimidin-2-yl)-3-oxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione

C45H47ClN6O8S2 — CID 167616967

IUPAC3-[3-[6-(3-chloro-4-methylphenyl)-3-oxohexyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;3-[3-[4-(4,5-dimethylpyrimidin-2-yl)-3-oxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
SMILESCc1ccc(CCCC(=O)CCc2scc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1Cl.Cc1cnc(CC(=O)CCc2scc3c2CN(C2CCC(=O)NC2=O)C3=O)nc1C
InChIInChI=1S/C24H25ClN2O4S.C21H22N4O4S/c1-14-5-6-15(11-19(14)25)3-2-4-16(28)7-9-21-17-12-27(24(31)18(17)13-32-21)20-8-10-22(29)26-23(20)30;1-11-8-22-18(23-12(11)2)7-13(26)3-5-17-14-9-25(21(29)15(14)10-30-17)16-4-6-19(27)24-20(16)28/h5-6,11,13,20H,2-4,7-10,12H2,1H3,(H,26,29,30);8,10,16H,3-7,9H2,1-2H3,(H,24,27,28)
InChIKeyLWRDCLBCYQETRU-UHFFFAOYSA-N
MW899.49 g/mol
LogP5.66
Rot. Bonds14

About 3-[3-[6-(3-chloro-4-methylphenyl)-3-oxohexyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;3-[3-[4-(4,5-dimethylpyrimidin-2-yl)-3-oxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione

3-[3-[6-(3-chloro-4-methylphenyl)-3-oxohexyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;3-[3-[4-(4,5-dimethylpyrimidin-2-yl)-3-oxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione (PubChem CID 167616967) has the molecular formula C45H47ClN6O8S2 and a molecular weight of 899.49 g/mol. Its IUPAC name is 3-[3-[6-(3-chloro-4-methylphenyl)-3-oxohexyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;3-[3-[4-(4,5-dimethylpyrimidin-2-yl)-3-oxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-[6-(3-chloro-4-methylphenyl)-3-oxohexyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;3-[3-[4-(4,5-dimethylpyrimidin-2-yl)-3-oxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
PubChem CID167616967
Molecular FormulaC45H47ClN6O8S2
Molecular Weight899.49 g/mol
Exact Mass898.26
IUPAC Name3-[3-[6-(3-chloro-4-methylphenyl)-3-oxohexyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;3-[3-[4-(4,5-dimethylpyrimidin-2-yl)-3-oxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
SMILESCc1ccc(CCCC(=O)CCc2scc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1Cl.Cc1cnc(CC(=O)CCc2scc3c2CN(C2CCC(=O)NC2=O)C3=O)nc1C
InChIInChI=1S/C24H25ClN2O4S.C21H22N4O4S/c1-14-5-6-15(11-19(14)25)3-2-4-16(28)7-9-21-17-12-27(24(31)18(17)13-32-21)20-8-10-22(29)26-23(20)30;1-11-8-22-18(23-12(11)2)7-13(26)3-5-17-14-9-25(21(29)15(14)10-30-17)16-4-6-19(27)24-20(16)28/h5-6,11,13,20H,2-4,7-10,12H2,1H3,(H,26,29,30);8,10,16H,3-7,9H2,1-2H3,(H,24,27,28)
InChIKeyLWRDCLBCYQETRU-UHFFFAOYSA-N
XLogP5.66
TPSA192.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.49
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[3-[6-(3-chloro-4-methylphenyl)-3-oxohexyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;3-[3-[4-(4,5-dimethylpyrimidin-2-yl)-3-oxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione with MolForge

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Related Compounds

4-[3-[5-(3-chloro-4-methylphenyl)-3-oxopentyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]cyclohexane-1,3-dione
CID 157060395
3-[3-[5-(2,6-dichlorophenyl)-3-oxopentyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 167632308
3-[6-[11-(3-chloro-4-methylphenyl)-10-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164985781
3-[3-[3-(4-methylthiadiazol-5-yl)-3-oxopropyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 158559504
3-[6-oxo-3-[3-oxo-3-(1,3-thiazol-2-yl)propyl]-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 162185878
1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-(2,7-dioxoazepan-3-yl)-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
CID 158675179
1-(3-chloro-4-methylphenyl)-3-[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]urea
CID 134608332
1-(6-chloro-5-methyl-2-pyridinyl)-3-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]thiourea
CID 167082193
3-[3-[4-[4-(dimethylamino)phenyl]-3,4-dioxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 161257021
3-[4-(5-chloro-2,4-dimethylphenyl)-3-oxobutyl]-5-[(1S)-4-methylidene-2-oxocycloheptyl]-4H-thieno[3,4-c]pyrrol-6-one
CID 157133290
3-[6-[4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159828659
3-[3-[(4-methylphenoxy)methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 163269119

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-(3-chloro-4-methylphenyl)-3-oxohexyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;3-[3-[4-(4,5-dimethylpyrimidin-2-yl)-3-oxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-[6-(3-chloro-4-methylphenyl)-3-oxohexyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;3-[3-[4-(4,5-dimethylpyrimidin-2-yl)-3-oxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione (CID 167616967) is 3-[3-[6-(3-chloro-4-methylphenyl)-3-oxohexyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;3-[3-[4-(4,5-dimethylpyrimidin-2-yl)-3-oxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-[6-(3-chloro-4-methylphenyl)-3-oxohexyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;3-[3-[4-(4,5-dimethylpyrimidin-2-yl)-3-oxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-[6-(3-chloro-4-methylphenyl)-3-oxohexyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;3-[3-[4-(4,5-dimethylpyrimidin-2-yl)-3-oxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione is Cc1ccc(CCCC(=O)CCc2scc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1Cl.Cc1cnc(CC(=O)CCc2scc3c2CN(C2CCC(=O)NC2=O)C3=O)nc1C.
What is the InChIKey of 3-[3-[6-(3-chloro-4-methylphenyl)-3-oxohexyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;3-[3-[4-(4,5-dimethylpyrimidin-2-yl)-3-oxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?
The InChIKey is LWRDCLBCYQETRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O4S.C21H22N4O4S/c1-14-5-6-15(11-19(14)25)3-2-4-16(28)7-9-21-17-12-27(24(31)18(17)13-32-21)20-8-10-22(29)26-23(20)30;1-11-8-22-18(23-12(11)2)7-13(26)3-5-17-14-9-25(21(29)15(14)10-30-17)16-4-6-19(27)24-20(16)28/h5-6,11,13,20H,2-4,7-10,12H2,1H3,(H,26,29,30);8,10,16H,3-7,9H2,1-2H3,(H,24,27,28).
What are the key properties of 3-[3-[6-(3-chloro-4-methylphenyl)-3-oxohexyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;3-[3-[4-(4,5-dimethylpyrimidin-2-yl)-3-oxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?
3-[3-[6-(3-chloro-4-methylphenyl)-3-oxohexyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;3-[3-[4-(4,5-dimethylpyrimidin-2-yl)-3-oxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione has a molecular weight of 899.49 g/mol, XLogP of 5.66, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-(3-chloro-4-methylphenyl)-3-oxohexyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;3-[3-[4-(4,5-dimethylpyrimidin-2-yl)-3-oxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione is sourced from PubChem (CID 167616967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).