methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

C16H20N3O5S+ — CID 7136089

IUPACmethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2C(=O)CCC2=O)sc2c1CC[NH+](C)C2
InChIInChI=1S/C16H19N3O5S/c1-18-6-5-9-10(7-18)25-15(14(9)16(23)24-2)17-11(20)8-19-12(21)3-4-13(19)22/h3-8H2,1-2H3,(H,17,20)/p+1
InChIKeyDFVJSTQQMNSQAC-UHFFFAOYSA-O
MW366.42 g/mol
LogP-0.81
Rot. Bonds4

About methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (PubChem CID 7136089) has the molecular formula C16H20N3O5S+ and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
PubChem CID7136089
Molecular FormulaC16H20N3O5S+
Molecular Weight366.42 g/mol
Exact Mass366.11
IUPAC Namemethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2C(=O)CCC2=O)sc2c1CC[NH+](C)C2
InChIInChI=1S/C16H19N3O5S/c1-18-6-5-9-10(7-18)25-15(14(9)16(23)24-2)17-11(20)8-19-12(21)3-4-13(19)22/h3-8H2,1-2H3,(H,17,20)/p+1
InChIKeyDFVJSTQQMNSQAC-UHFFFAOYSA-O
XLogP-0.81
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate with MolForge

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Related Compounds

ethyl 2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135925
6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 28860776
2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474786
ethyl 6-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7545051
methyl 2-[(2,4-dimethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135997
methyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7639749
2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 28860773
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17265547
methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22197541
ethyl 2-[(4-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135881
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
methyl (6R)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7917649

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (CID 7136089) is methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is COC(=O)c1c(NC(=O)CN2C(=O)CCC2=O)sc2c1CC[NH+](C)C2.
What is the InChIKey of methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The InChIKey is DFVJSTQQMNSQAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19N3O5S/c1-18-6-5-9-10(7-18)25-15(14(9)16(23)24-2)17-11(20)8-19-12(21)3-4-13(19)22/h3-8H2,1-2H3,(H,17,20)/p+1.
What are the key properties of methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate has a molecular weight of 366.42 g/mol, XLogP of -0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is sourced from PubChem (CID 7136089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).