3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-nitrothiophen-1-ium-1-yl)propan-1-one;hydrochloride

C18H23ClN3O4S+ — CID 172736575

IUPAC3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-nitrothiophen-1-ium-1-yl)propan-1-one;hydrochloride
SMILESCOc1ccccc1N1CCN(CCC(=O)[s+]2cccc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C18H22N3O4S.ClH/c1-25-16-6-3-2-5-15(16)20-12-10-19(11-13-20)9-8-18(22)26-14-4-7-17(26)21(23)24;/h2-7,14H,8-13H2,1H3;1H/q+1;
InChIKeyINFTYUUJHCJZAY-UHFFFAOYSA-N
MW412.92 g/mol
LogP3.63
Rot. Bonds7

About 3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-nitrothiophen-1-ium-1-yl)propan-1-one;hydrochloride

3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-nitrothiophen-1-ium-1-yl)propan-1-one;hydrochloride (PubChem CID 172736575) has the molecular formula C18H23ClN3O4S+ and a molecular weight of 412.92 g/mol. Its IUPAC name is 3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-nitrothiophen-1-ium-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-nitrothiophen-1-ium-1-yl)propan-1-one;hydrochloride
PubChem CID172736575
Molecular FormulaC18H23ClN3O4S+
Molecular Weight412.92 g/mol
Exact Mass412.11
IUPAC Name3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-nitrothiophen-1-ium-1-yl)propan-1-one;hydrochloride
SMILESCOc1ccccc1N1CCN(CCC(=O)[s+]2cccc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C18H22N3O4S.ClH/c1-25-16-6-3-2-5-15(16)20-12-10-19(11-13-20)9-8-18(22)26-14-4-7-17(26)21(23)24;/h2-7,14H,8-13H2,1H3;1H/q+1;
InChIKeyINFTYUUJHCJZAY-UHFFFAOYSA-N
XLogP3.63
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol;dihydrochloride
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propan-2-yl 3-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate
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3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
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N-(3,5-dimethoxyphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 1149684
2-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenyl]acetic acid
CID 174365848
1-(3,4-dihydro-2H-quinolin-1-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 56690048
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-(2-nitrophenyl)furan-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-nitrothiophen-1-ium-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-nitrothiophen-1-ium-1-yl)propan-1-one;hydrochloride (CID 172736575) is 3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-nitrothiophen-1-ium-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-nitrothiophen-1-ium-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-nitrothiophen-1-ium-1-yl)propan-1-one;hydrochloride is COc1ccccc1N1CCN(CCC(=O)[s+]2cccc2[N+](=O)[O-])CC1.Cl.
What is the InChIKey of 3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-nitrothiophen-1-ium-1-yl)propan-1-one;hydrochloride?
The InChIKey is INFTYUUJHCJZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N3O4S.ClH/c1-25-16-6-3-2-5-15(16)20-12-10-19(11-13-20)9-8-18(22)26-14-4-7-17(26)21(23)24;/h2-7,14H,8-13H2,1H3;1H/q+1;.
What are the key properties of 3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-nitrothiophen-1-ium-1-yl)propan-1-one;hydrochloride?
3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-nitrothiophen-1-ium-1-yl)propan-1-one;hydrochloride has a molecular weight of 412.92 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-nitrothiophen-1-ium-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 172736575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).