[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone;hydrochloride

C19H20ClN3O2S2 — CID 120639154

IUPAC[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone;hydrochloride
SMILESCc1ccc(N)cc1C(=O)N1CCN(C(=O)c2cc3sccc3s2)CC1.Cl
InChIInChI=1S/C19H19N3O2S2.ClH/c1-12-2-3-13(20)10-14(12)18(23)21-5-7-22(8-6-21)19(24)17-11-16-15(26-17)4-9-25-16;/h2-4,9-11H,5-8,20H2,1H3;1H
InChIKeyUZTFITKRNBKEGD-UHFFFAOYSA-N
MW421.98 g/mol
LogP3.87
Rot. Bonds2

About [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone;hydrochloride

[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone;hydrochloride (PubChem CID 120639154) has the molecular formula C19H20ClN3O2S2 and a molecular weight of 421.98 g/mol. Its IUPAC name is [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone;hydrochloride
PubChem CID120639154
Molecular FormulaC19H20ClN3O2S2
Molecular Weight421.98 g/mol
Exact Mass421.07
IUPAC Name[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone;hydrochloride
SMILESCc1ccc(N)cc1C(=O)N1CCN(C(=O)c2cc3sccc3s2)CC1.Cl
InChIInChI=1S/C19H19N3O2S2.ClH/c1-12-2-3-13(20)10-14(12)18(23)21-5-7-22(8-6-21)19(24)17-11-16-15(26-17)4-9-25-16;/h2-4,9-11H,5-8,20H2,1H3;1H
InChIKeyUZTFITKRNBKEGD-UHFFFAOYSA-N
XLogP3.87
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.98
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride
CID 120625090
(5-amino-2-methylphenyl)-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 120635618
(5-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 61289642
[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone;hydrochloride
CID 119345742
2-amino-2-phenyl-1-[4-(thieno[3,2-b]thiophene-5-carbonyl)piperazin-1-yl]propan-1-one
CID 120594453
(5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 61292135
N'-hydroxy-1-(thieno[3,2-b]thiophene-5-carbonyl)piperidine-4-carboximidamide
CID 80745423
[4-(2,2-dimethoxyethyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
CID 122150795
[4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 120622945
(5-amino-2-methylphenyl)-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone
CID 120626677
(5-amino-2-methylphenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 120639560
[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone;hydrochloride
CID 120619947

Frequently Asked Questions

What is the IUPAC name of [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone;hydrochloride?
The IUPAC name of [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone;hydrochloride (CID 120639154) is [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone;hydrochloride.
What is the SMILES notation for [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone;hydrochloride?
The canonical SMILES for [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone;hydrochloride is Cc1ccc(N)cc1C(=O)N1CCN(C(=O)c2cc3sccc3s2)CC1.Cl.
What is the InChIKey of [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone;hydrochloride?
The InChIKey is UZTFITKRNBKEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S2.ClH/c1-12-2-3-13(20)10-14(12)18(23)21-5-7-22(8-6-21)19(24)17-11-16-15(26-17)4-9-25-16;/h2-4,9-11H,5-8,20H2,1H3;1H.
What are the key properties of [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone;hydrochloride?
[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone;hydrochloride has a molecular weight of 421.98 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone;hydrochloride is sourced from PubChem (CID 120639154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).