4-[(3-aminophenyl)methyl]-2-ethyl-6-methoxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid

C18H18N2O4S — CID 138506042

IUPAC4-[(3-aminophenyl)methyl]-2-ethyl-6-methoxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCCc1cc2c(s1)c(C(=O)O)c(OC)c(=O)n2Cc1cccc(N)c1
InChIInChI=1S/C18H18N2O4S/c1-3-12-8-13-16(25-12)14(18(22)23)15(24-2)17(21)20(13)9-10-5-4-6-11(19)7-10/h4-8H,3,9,19H2,1-2H3,(H,22,23)
InChIKeyOHBLUERVSDWSNK-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.96
Rot. Bonds5

About 4-[(3-aminophenyl)methyl]-2-ethyl-6-methoxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid

4-[(3-aminophenyl)methyl]-2-ethyl-6-methoxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 138506042) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 4-[(3-aminophenyl)methyl]-2-ethyl-6-methoxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name4-[(3-aminophenyl)methyl]-2-ethyl-6-methoxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID138506042
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name4-[(3-aminophenyl)methyl]-2-ethyl-6-methoxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCCc1cc2c(s1)c(C(=O)O)c(OC)c(=O)n2Cc1cccc(N)c1
InChIInChI=1S/C18H18N2O4S/c1-3-12-8-13-16(25-12)14(18(22)23)15(24-2)17(21)20(13)9-10-5-4-6-11(19)7-10/h4-8H,3,9,19H2,1-2H3,(H,22,23)
InChIKeyOHBLUERVSDWSNK-UHFFFAOYSA-N
XLogP2.96
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-acetyl-6-methoxy-4-[(3-nitrophenyl)methyl]thieno[3,2-b]pyridin-5-one
CID 165011394
ethyl 3-[(6-ethyl-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 28692467
ethyl 1-[(3-aminophenyl)methyl]piperidine-4-carboxylate
CID 2800723
3-benzyl-6-ethyl-4-oxothieno[2,3-d]pyrimidine-2-carboxamide
CID 6421611
ethyl 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]acetate
CID 22330214
methyl 1-[(3-aminophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 168694329
ethyl 1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 54711837
N-[(3-aminophenyl)methyl]-5-ethylthiophene-2-carboxamide
CID 55083965
3-[(3-aminophenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
CID 52941448
6-hydroxy-4-[(3-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
CID 138512693
ethyl 1-benzyl-6-chloro-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 69477265
CID 164984844
CID 164984844

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminophenyl)methyl]-2-ethyl-6-methoxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 4-[(3-aminophenyl)methyl]-2-ethyl-6-methoxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 138506042) is 4-[(3-aminophenyl)methyl]-2-ethyl-6-methoxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 4-[(3-aminophenyl)methyl]-2-ethyl-6-methoxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 4-[(3-aminophenyl)methyl]-2-ethyl-6-methoxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is CCc1cc2c(s1)c(C(=O)O)c(OC)c(=O)n2Cc1cccc(N)c1.
What is the InChIKey of 4-[(3-aminophenyl)methyl]-2-ethyl-6-methoxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is OHBLUERVSDWSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-3-12-8-13-16(25-12)14(18(22)23)15(24-2)17(21)20(13)9-10-5-4-6-11(19)7-10/h4-8H,3,9,19H2,1-2H3,(H,22,23).
What are the key properties of 4-[(3-aminophenyl)methyl]-2-ethyl-6-methoxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
4-[(3-aminophenyl)methyl]-2-ethyl-6-methoxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 358.42 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminophenyl)methyl]-2-ethyl-6-methoxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 138506042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).