methyl 2-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H25N2O3S+ — CID 8877357

IUPACmethyl 2-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCc1cc[n+](CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)cc1
InChIInChI=1S/C20H24N2O3S/c1-3-6-14-9-11-22(12-10-14)13-17(23)21-19-18(20(24)25-2)15-7-4-5-8-16(15)26-19/h9-12H,3-8,13H2,1-2H3/p+1
InChIKeyYJBJDFZNBCSFHE-UHFFFAOYSA-O
MW373.50 g/mol
LogP3.29
Rot. Bonds6

About methyl 2-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 8877357) has the molecular formula C20H25N2O3S+ and a molecular weight of 373.50 g/mol. Its IUPAC name is methyl 2-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID8877357
Molecular FormulaC20H25N2O3S+
Molecular Weight373.50 g/mol
Exact Mass373.16
IUPAC Namemethyl 2-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCc1cc[n+](CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)cc1
InChIInChI=1S/C20H24N2O3S/c1-3-6-14-9-11-22(12-10-14)13-17(23)21-19-18(20(24)25-2)15-7-4-5-8-16(15)26-19/h9-12H,3-8,13H2,1-2H3/p+1
InChIKeyYJBJDFZNBCSFHE-UHFFFAOYSA-O
XLogP3.29
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 2-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8828675
methyl 2-[3-(4-methylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19220490
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
methyl 2-(tetradecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 54789653
methyl 2-[[2-(3-phenylpropanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7958079
methyl 2-[(2-aminoacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 39177869
methyl 2-[[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4090137
methyl 2-(heptanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 3368509
methyl 2-[[2-(4-methylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41139603
methyl 2-[[2-(4-methylsulfanylphenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41126370
methyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19650606
methyl 2-[3-(furan-2-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18863042

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 8877357) is methyl 2-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCc1cc[n+](CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)cc1.
What is the InChIKey of methyl 2-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YJBJDFZNBCSFHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N2O3S/c1-3-6-14-9-11-22(12-10-14)13-17(23)21-19-18(20(24)25-2)15-7-4-5-8-16(15)26-19/h9-12H,3-8,13H2,1-2H3/p+1.
What are the key properties of methyl 2-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 373.50 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 8877357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).