4-(3-chlorophenyl)-11-thiophen-2-yl-7-thia-1,4,9,12-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),8,11-triene-3,5,10-trione

C17H7ClN4O3S2 — CID 23968012

IUPAC4-(3-chlorophenyl)-11-thiophen-2-yl-7-thia-1,4,9,12-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),8,11-triene-3,5,10-trione
SMILESO=C1c2sc3nc(=O)c(-c4cccs4)nn3c2C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C17H7ClN4O3S2/c18-8-3-1-4-9(7-8)21-15(24)12-13(16(21)25)27-17-19-14(23)11(20-22(12)17)10-5-2-6-26-10/h1-7H
InChIKeyNAUNLCFLMRNSSW-UHFFFAOYSA-N
MW414.86 g/mol
LogP3.33
Rot. Bonds2

About 4-(3-chlorophenyl)-11-thiophen-2-yl-7-thia-1,4,9,12-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),8,11-triene-3,5,10-trione

4-(3-chlorophenyl)-11-thiophen-2-yl-7-thia-1,4,9,12-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),8,11-triene-3,5,10-trione (PubChem CID 23968012) has the molecular formula C17H7ClN4O3S2 and a molecular weight of 414.86 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-11-thiophen-2-yl-7-thia-1,4,9,12-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),8,11-triene-3,5,10-trione.

Molecular Properties

Compound Name4-(3-chlorophenyl)-11-thiophen-2-yl-7-thia-1,4,9,12-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),8,11-triene-3,5,10-trione
PubChem CID23968012
Molecular FormulaC17H7ClN4O3S2
Molecular Weight414.86 g/mol
Exact Mass413.96
IUPAC Name4-(3-chlorophenyl)-11-thiophen-2-yl-7-thia-1,4,9,12-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),8,11-triene-3,5,10-trione
SMILESO=C1c2sc3nc(=O)c(-c4cccs4)nn3c2C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C17H7ClN4O3S2/c18-8-3-1-4-9(7-8)21-15(24)12-13(16(21)25)27-17-19-14(23)11(20-22(12)17)10-5-2-6-26-10/h1-7H
InChIKeyNAUNLCFLMRNSSW-UHFFFAOYSA-N
XLogP3.33
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(3-chlorophenyl)-11-thiophen-2-yl-7-thia-1,4,9,12-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),8,11-triene-3,5,10-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chlorophenyl)-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554624
6-(4-chloroanilino)-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 71912917
1-(3-chlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591834
6-phenyl-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 1304640
[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone
CID 42662964
1-[4-[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperazin-1-yl]ethanone
CID 4285307
7-chloro-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-amine
CID 82356194
4-(3-chlorophenyl)-1,2,4-triazole-3,5-dione
CID 15179076
6-anilino-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 71912900
1-(3-chlorophenyl)-N,N-dipropyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 42761882
1-(3-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554625
N-[2-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide
CID 4680101

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-11-thiophen-2-yl-7-thia-1,4,9,12-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),8,11-triene-3,5,10-trione?
The IUPAC name of 4-(3-chlorophenyl)-11-thiophen-2-yl-7-thia-1,4,9,12-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),8,11-triene-3,5,10-trione (CID 23968012) is 4-(3-chlorophenyl)-11-thiophen-2-yl-7-thia-1,4,9,12-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),8,11-triene-3,5,10-trione.
What is the SMILES notation for 4-(3-chlorophenyl)-11-thiophen-2-yl-7-thia-1,4,9,12-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),8,11-triene-3,5,10-trione?
The canonical SMILES for 4-(3-chlorophenyl)-11-thiophen-2-yl-7-thia-1,4,9,12-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),8,11-triene-3,5,10-trione is O=C1c2sc3nc(=O)c(-c4cccs4)nn3c2C(=O)N1c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-11-thiophen-2-yl-7-thia-1,4,9,12-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),8,11-triene-3,5,10-trione?
The InChIKey is NAUNLCFLMRNSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7ClN4O3S2/c18-8-3-1-4-9(7-8)21-15(24)12-13(16(21)25)27-17-19-14(23)11(20-22(12)17)10-5-2-6-26-10/h1-7H.
What are the key properties of 4-(3-chlorophenyl)-11-thiophen-2-yl-7-thia-1,4,9,12-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),8,11-triene-3,5,10-trione?
4-(3-chlorophenyl)-11-thiophen-2-yl-7-thia-1,4,9,12-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),8,11-triene-3,5,10-trione has a molecular weight of 414.86 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-11-thiophen-2-yl-7-thia-1,4,9,12-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),8,11-triene-3,5,10-trione is sourced from PubChem (CID 23968012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).