4-[(2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonyl)amino]butanoate

C15H21N3O4S — CID 39176043

IUPAC4-[(2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonyl)amino]butanoate
SMILESCC(=O)Nc1sc2c(c1C(=O)NCCCC(=O)[O-])CC[NH+](C)C2
InChIInChI=1S/C15H21N3O4S/c1-9(19)17-15-13(14(22)16-6-3-4-12(20)21)10-5-7-18(2)8-11(10)23-15/h3-8H2,1-2H3,(H,16,22)(H,17,19)(H,20,21)
InChIKeyTUZPQZHADJAXPD-UHFFFAOYSA-N
MW339.42 g/mol
LogP-1.46
Rot. Bonds6

About 4-[(2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonyl)amino]butanoate

4-[(2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonyl)amino]butanoate (PubChem CID 39176043) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 4-[(2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonyl)amino]butanoate.

Molecular Properties

Compound Name4-[(2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonyl)amino]butanoate
PubChem CID39176043
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name4-[(2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonyl)amino]butanoate
SMILESCC(=O)Nc1sc2c(c1C(=O)NCCCC(=O)[O-])CC[NH+](C)C2
InChIInChI=1S/C15H21N3O4S/c1-9(19)17-15-13(14(22)16-6-3-4-12(20)21)10-5-7-18(2)8-11(10)23-15/h3-8H2,1-2H3,(H,16,22)(H,17,19)(H,20,21)
InChIKeyTUZPQZHADJAXPD-UHFFFAOYSA-N
XLogP-1.46
TPSA102.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonyl)amino]butanoate with MolForge

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Related Compounds

2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 28860773
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
6-methyl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 28860934
3-[[2-[[2-(dimethylazaniumyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]propanoate
CID 39182708
2-[(4-benzoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7095772
2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7095858
3-[(2-acetamido-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl)amino]propanoic acid
CID 39176049
ethyl 2-[(4-butoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135910
ethyl 2-[(4-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135881
ethyl 2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135953
2-[(4-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813686

Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonyl)amino]butanoate?
The IUPAC name of 4-[(2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonyl)amino]butanoate (CID 39176043) is 4-[(2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonyl)amino]butanoate.
What is the SMILES notation for 4-[(2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonyl)amino]butanoate?
The canonical SMILES for 4-[(2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonyl)amino]butanoate is CC(=O)Nc1sc2c(c1C(=O)NCCCC(=O)[O-])CC[NH+](C)C2.
What is the InChIKey of 4-[(2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonyl)amino]butanoate?
The InChIKey is TUZPQZHADJAXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-9(19)17-15-13(14(22)16-6-3-4-12(20)21)10-5-7-18(2)8-11(10)23-15/h3-8H2,1-2H3,(H,16,22)(H,17,19)(H,20,21).
What are the key properties of 4-[(2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonyl)amino]butanoate?
4-[(2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonyl)amino]butanoate has a molecular weight of 339.42 g/mol, XLogP of -1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonyl)amino]butanoate is sourced from PubChem (CID 39176043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).