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

C27H37N2O5S+ — CID 177002331

IUPACmethyl 4-methyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate;3-phenyloxetane
SMILESCOC(=O)c1scc(C)c1NC(=O)C[N+]1(CC(C)=O)CCCCCC1.c1ccc(C2COC2)cc1
InChIInChI=1S/C18H26N2O4S.C9H10O/c1-13-12-25-17(18(23)24-3)16(13)19-15(22)11-20(10-14(2)21)8-6-4-5-7-9-20;1-2-4-8(5-3-1)9-6-10-7-9/h12H,4-11H2,1-3H3;1-5,9H,6-7H2/p+1
InChIKeyMHSXFYZPENDCMJ-UHFFFAOYSA-O
MW501.67 g/mol
LogP4.56
Rot. Bonds7

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

methyl 4-methyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate;3-phenyloxetane (PubChem CID 177002331) has the molecular formula C27H37N2O5S+ and a molecular weight of 501.67 g/mol. Its IUPAC name is methyl 4-methyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate;3-phenyloxetane.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate;3-phenyloxetane
PubChem CID177002331
Molecular FormulaC27H37N2O5S+
Molecular Weight501.67 g/mol
Exact Mass501.24
IUPAC Namemethyl 4-methyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate;3-phenyloxetane
SMILESCOC(=O)c1scc(C)c1NC(=O)C[N+]1(CC(C)=O)CCCCCC1.c1ccc(C2COC2)cc1
InChIInChI=1S/C18H26N2O4S.C9H10O/c1-13-12-25-17(18(23)24-3)16(13)19-15(22)11-20(10-14(2)21)8-6-4-5-7-9-20;1-2-4-8(5-3-1)9-6-10-7-9/h12H,4-11H2,1-3H3;1-5,9H,6-7H2/p+1
InChIKeyMHSXFYZPENDCMJ-UHFFFAOYSA-O
XLogP4.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.67
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate;3-phenyloxetane?
The IUPAC name of methyl 4-methyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate;3-phenyloxetane (CID 177002331) is methyl 4-methyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate;3-phenyloxetane.
What is the SMILES notation for methyl 4-methyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate;3-phenyloxetane?
The canonical SMILES for methyl 4-methyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate;3-phenyloxetane is COC(=O)c1scc(C)c1NC(=O)C[N+]1(CC(C)=O)CCCCCC1.c1ccc(C2COC2)cc1.
What is the InChIKey of methyl 4-methyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate;3-phenyloxetane?
The InChIKey is MHSXFYZPENDCMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N2O4S.C9H10O/c1-13-12-25-17(18(23)24-3)16(13)19-15(22)11-20(10-14(2)21)8-6-4-5-7-9-20;1-2-4-8(5-3-1)9-6-10-7-9/h12H,4-11H2,1-3H3;1-5,9H,6-7H2/p+1.
What are the key properties of methyl 4-methyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate;3-phenyloxetane?
methyl 4-methyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate;3-phenyloxetane has a molecular weight of 501.67 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[2-[1-(2-oxopropyl)azepan-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate;3-phenyloxetane is sourced from PubChem (CID 177002331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).