(3aS,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H22N3O3S+ — CID 9331345

IUPAC(3aS,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(c1cccs1)N1CC[NH+](CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)CC1
InChIInChI=1S/C18H21N3O3S/c22-16-13-4-1-2-5-14(13)17(23)21(16)12-19-7-9-20(10-8-19)18(24)15-6-3-11-25-15/h1-3,6,11,13-14H,4-5,7-10,12H2/p+1/t13-,14-/m0/s1
InChIKeyCSPCZRRPRXLERD-KBPBESRZSA-O
MW360.46 g/mol
LogP-0.00
Rot. Bonds3

About (3aS,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 9331345) has the molecular formula C18H22N3O3S+ and a molecular weight of 360.46 g/mol. Its IUPAC name is (3aS,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID9331345
Molecular FormulaC18H22N3O3S+
Molecular Weight360.46 g/mol
Exact Mass360.14
IUPAC Name(3aS,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(c1cccs1)N1CC[NH+](CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)CC1
InChIInChI=1S/C18H21N3O3S/c22-16-13-4-1-2-5-14(13)17(23)21(16)12-19-7-9-20(10-8-19)18(24)15-6-3-11-25-15/h1-3,6,11,13-14H,4-5,7-10,12H2/p+1/t13-,14-/m0/s1
InChIKeyCSPCZRRPRXLERD-KBPBESRZSA-O
XLogP-0.00
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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,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-ethylpiperazin-4-ium-1-yl)-thiophen-2-ylmethanone
CID 6965529
5-chloro-1-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]indole-2,3-dione
CID 9330957
[4-(2-phenylethyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 7162031
[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 4744215
N-[2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide
CID 4230629
(4-methanidyl-1,4-diazepan-4-ium-1-yl)-thiophen-2-ylmethanone
CID 20723386
[4-(1-adamantyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 7121965
(3aR,7aR)-2-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9325024
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
2-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione
CID 9330923

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 9331345) is (3aS,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C(c1cccs1)N1CC[NH+](CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)CC1.
What is the InChIKey of (3aS,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is CSPCZRRPRXLERD-KBPBESRZSA-O. The full InChI is InChI=1S/C18H21N3O3S/c22-16-13-4-1-2-5-14(13)17(23)21(16)12-19-7-9-20(10-8-19)18(24)15-6-3-11-25-15/h1-3,6,11,13-14H,4-5,7-10,12H2/p+1/t13-,14-/m0/s1.
What are the key properties of (3aS,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 360.46 g/mol, XLogP of -0.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 9331345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).