methyl 4-methyl-3-[[2-[1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate

C17H25N2O4S+ — CID 177002256

IUPACmethyl 4-methyl-3-[[2-[1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)C[N+]1(CC(C)=O)CCCCC1
InChIInChI=1S/C17H24N2O4S/c1-12-11-24-16(17(22)23-3)15(12)18-14(21)10-19(9-13(2)20)7-5-4-6-8-19/h11H,4-10H2,1-3H3/p+1
InChIKeyRLXUQUKUNLNVSE-UHFFFAOYSA-O
MW353.46 g/mol
LogP2.37
Rot. Bonds6

About methyl 4-methyl-3-[[2-[1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate

methyl 4-methyl-3-[[2-[1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 177002256) has the molecular formula C17H25N2O4S+ and a molecular weight of 353.46 g/mol. Its IUPAC name is methyl 4-methyl-3-[[2-[1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[2-[1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate
PubChem CID177002256
Molecular FormulaC17H25N2O4S+
Molecular Weight353.46 g/mol
Exact Mass353.15
IUPAC Namemethyl 4-methyl-3-[[2-[1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)C[N+]1(CC(C)=O)CCCCC1
InChIInChI=1S/C17H24N2O4S/c1-12-11-24-16(17(22)23-3)15(12)18-14(21)10-19(9-13(2)20)7-5-4-6-8-19/h11H,4-10H2,1-3H3/p+1
InChIKeyRLXUQUKUNLNVSE-UHFFFAOYSA-O
XLogP2.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-methyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate;3-phenyloxetane
CID 177002331
CID 177002302
CID 177002302
N-(2-methoxyethyl)-N,4-dimethyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxamide;(1Z)-1-methoxy-3-methylbuta-1,3-diene
CID 177002124
methyl 3-(cyclohexanecarbonylamino)-4-methylthiophene-2-carboxylate
CID 3811641
5-[(2-methoxycarbonyl-4-methylthiophen-3-yl)amino]-5-oxopentanoic acid
CID 114915310
methyl 3-[(6-amino-4,4-dimethylhexanoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915667
methyl 3-[[2-(4-aminophenyl)acetyl]amino]-4-methylthiophene-2-carboxylate
CID 114914504
2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)acetamide;yttrium
CID 158013703
methyl 3-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-methylthiophene-2-carboxylate
CID 114916266
methyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate
CID 2807911
methyl 3-[(2-aminocycloheptanecarbonyl)amino]-4-methylthiophene-2-carboxylate
CID 114915584
methyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3,5-dimethylbenzoate
CID 157440072

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[2-[1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-methyl-3-[[2-[1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate (CID 177002256) is methyl 4-methyl-3-[[2-[1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-[[2-[1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-methyl-3-[[2-[1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1scc(C)c1NC(=O)C[N+]1(CC(C)=O)CCCCC1.
What is the InChIKey of methyl 4-methyl-3-[[2-[1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is RLXUQUKUNLNVSE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24N2O4S/c1-12-11-24-16(17(22)23-3)15(12)18-14(21)10-19(9-13(2)20)7-5-4-6-8-19/h11H,4-10H2,1-3H3/p+1.
What are the key properties of methyl 4-methyl-3-[[2-[1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate?
methyl 4-methyl-3-[[2-[1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 353.46 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[2-[1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 177002256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).