5-chloro-1-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]indole-2,3-dione

C18H17ClN3O3S+ — CID 9330957

IUPAC5-chloro-1-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(C[NH+]2CCN(C(=O)c3cccs3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C18H16ClN3O3S/c19-12-3-4-14-13(10-12)16(23)18(25)22(14)11-20-5-7-21(8-6-20)17(24)15-2-1-9-26-15/h1-4,9-10H,5-8,11H2/p+1
InChIKeyDOAWUQXTSQAVJI-UHFFFAOYSA-O
MW390.87 g/mol
LogP0.93
Rot. Bonds3

About 5-chloro-1-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]indole-2,3-dione

5-chloro-1-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]indole-2,3-dione (PubChem CID 9330957) has the molecular formula C18H17ClN3O3S+ and a molecular weight of 390.87 g/mol. Its IUPAC name is 5-chloro-1-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name5-chloro-1-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]indole-2,3-dione
PubChem CID9330957
Molecular FormulaC18H17ClN3O3S+
Molecular Weight390.87 g/mol
Exact Mass390.07
IUPAC Name5-chloro-1-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(C[NH+]2CCN(C(=O)c3cccs3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C18H16ClN3O3S/c19-12-3-4-14-13(10-12)16(23)18(25)22(14)11-20-5-7-21(8-6-20)17(24)15-2-1-9-26-15/h1-4,9-10H,5-8,11H2/p+1
InChIKeyDOAWUQXTSQAVJI-UHFFFAOYSA-O
XLogP0.93
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9331329
(3aS,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9331345
(3aS,7aR)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9331281
[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 4744215
(4-ethylpiperazin-4-ium-1-yl)-thiophen-2-ylmethanone
CID 6965529
[4-(3-chlorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 5096434
[4-(2-phenylethyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 7162031
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 108546186
[4-(2-chlorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 4295836
N-[2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide
CID 4230629
[4-[(3-propan-2-yl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 9331213
2-(4-chlorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 9022679

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]indole-2,3-dione?
The IUPAC name of 5-chloro-1-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]indole-2,3-dione (CID 9330957) is 5-chloro-1-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 5-chloro-1-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]indole-2,3-dione?
The canonical SMILES for 5-chloro-1-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]indole-2,3-dione is O=C1C(=O)N(C[NH+]2CCN(C(=O)c3cccs3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-1-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]indole-2,3-dione?
The InChIKey is DOAWUQXTSQAVJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16ClN3O3S/c19-12-3-4-14-13(10-12)16(23)18(25)22(14)11-20-5-7-21(8-6-20)17(24)15-2-1-9-26-15/h1-4,9-10H,5-8,11H2/p+1.
What are the key properties of 5-chloro-1-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]indole-2,3-dione?
5-chloro-1-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]indole-2,3-dione has a molecular weight of 390.87 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 9330957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).