1-[[13-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione

C22H21N3O3S — CID 139824149

IUPAC1-[[13-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(-c2cc(CN3C(=O)CCC3=O)nc3sc4c(c23)CCNC4)cc1
InChIInChI=1S/C22H21N3O3S/c1-28-15-4-2-13(3-5-15)17-10-14(12-25-19(26)6-7-20(25)27)24-22-21(17)16-8-9-23-11-18(16)29-22/h2-5,10,23H,6-9,11-12H2,1H3
InChIKeyOEEBUCZEPAVFKR-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.27
Rot. Bonds4

About 1-[[13-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione

1-[[13-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 139824149) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 1-[[13-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[13-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione
PubChem CID139824149
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name1-[[13-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(-c2cc(CN3C(=O)CCC3=O)nc3sc4c(c23)CCNC4)cc1
InChIInChI=1S/C22H21N3O3S/c1-28-15-4-2-13(3-5-15)17-10-14(12-25-19(26)6-7-20(25)27)24-22-21(17)16-8-9-23-11-18(16)29-22/h2-5,10,23H,6-9,11-12H2,1H3
InChIKeyOEEBUCZEPAVFKR-UHFFFAOYSA-N
XLogP3.27
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[13-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione with MolForge

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Related Compounds

12-(4-methoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carbonitrile
CID 178081754
2-(4-methoxyphenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 43029644
12-chloro-11-(chloromethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene
CID 54556424
1-[[6-chloro-5-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-thiopyrano[3,4-b][1]benzothiol-7-yl]methyl]pyrrolidine-2,5-dione
CID 10162465
1-[[3-chloro-4-(4-methoxyphenyl)-7-(morpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 22048197
3-[[12-chloro-13-(4-methoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 139899576
6-(4-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,10(14)-tetraen-8-one
CID 16637395
10-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 11702125
N-[[12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]ethanamine
CID 54236504
5-methoxy-8-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 82583404
4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride
CID 154885551
1-[[3-chloro-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 21034848

Frequently Asked Questions

What is the IUPAC name of 1-[[13-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[13-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione (CID 139824149) is 1-[[13-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[13-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[13-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione is COc1ccc(-c2cc(CN3C(=O)CCC3=O)nc3sc4c(c23)CCNC4)cc1.
What is the InChIKey of 1-[[13-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is OEEBUCZEPAVFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-28-15-4-2-13(3-5-15)17-10-14(12-25-19(26)6-7-20(25)27)24-22-21(17)16-8-9-23-11-18(16)29-22/h2-5,10,23H,6-9,11-12H2,1H3.
What are the key properties of 1-[[13-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione?
1-[[13-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 407.50 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[13-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 139824149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).