7-methoxycarbonyl-7-methyl-4-(phenylmethoxyamino)-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylic acid

C18H20N2O5S — CID 87793309

IUPAC7-methoxycarbonyl-7-methyl-4-(phenylmethoxyamino)-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylic acid
SMILESCOC(=O)C1(C)c2sccc2C(NOCc2ccccc2)CN1C(=O)O
InChIInChI=1S/C18H20N2O5S/c1-18(16(21)24-2)15-13(8-9-26-15)14(10-20(18)17(22)23)19-25-11-12-6-4-3-5-7-12/h3-9,14,19H,10-11H2,1-2H3,(H,22,23)
InChIKeySXELOPOLMFODRG-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.89
Rot. Bonds5

About 7-methoxycarbonyl-7-methyl-4-(phenylmethoxyamino)-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylic acid

7-methoxycarbonyl-7-methyl-4-(phenylmethoxyamino)-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylic acid (PubChem CID 87793309) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is 7-methoxycarbonyl-7-methyl-4-(phenylmethoxyamino)-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name7-methoxycarbonyl-7-methyl-4-(phenylmethoxyamino)-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylic acid
PubChem CID87793309
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name7-methoxycarbonyl-7-methyl-4-(phenylmethoxyamino)-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylic acid
SMILESCOC(=O)C1(C)c2sccc2C(NOCc2ccccc2)CN1C(=O)O
InChIInChI=1S/C18H20N2O5S/c1-18(16(21)24-2)15-13(8-9-26-15)14(10-20(18)17(22)23)19-25-11-12-6-4-3-5-7-12/h3-9,14,19H,10-11H2,1-2H3,(H,22,23)
InChIKeySXELOPOLMFODRG-UHFFFAOYSA-N
XLogP2.89
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-2-methyl-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid
CID 122530215
(2S,4R)-2-benzyl-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 67034148
(4R,7R)-3-bromo-7-(phenylmethoxyamino)-5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 87714902
1-methoxycarbonyl-4-(prop-2-enoxyamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 87793713
methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate
CID 135055291
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
3-bromo-7-(phenylmethoxyamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylic acid
CID 87714962
1-O-benzyl 2-O-methyl 2-methylpiperidine-1,2-dicarboxylate
CID 25194780
methyl 1-benzyl-2-methylaziridine-2-carboxylate
CID 15098328
methyl (2R,8R)-2-phenylmethoxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 164890666
methyl (2R,3R)-1-benzyl-3-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 15314820

Frequently Asked Questions

What is the IUPAC name of 7-methoxycarbonyl-7-methyl-4-(phenylmethoxyamino)-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylic acid?
The IUPAC name of 7-methoxycarbonyl-7-methyl-4-(phenylmethoxyamino)-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylic acid (CID 87793309) is 7-methoxycarbonyl-7-methyl-4-(phenylmethoxyamino)-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 7-methoxycarbonyl-7-methyl-4-(phenylmethoxyamino)-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylic acid?
The canonical SMILES for 7-methoxycarbonyl-7-methyl-4-(phenylmethoxyamino)-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylic acid is COC(=O)C1(C)c2sccc2C(NOCc2ccccc2)CN1C(=O)O.
What is the InChIKey of 7-methoxycarbonyl-7-methyl-4-(phenylmethoxyamino)-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylic acid?
The InChIKey is SXELOPOLMFODRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-18(16(21)24-2)15-13(8-9-26-15)14(10-20(18)17(22)23)19-25-11-12-6-4-3-5-7-12/h3-9,14,19H,10-11H2,1-2H3,(H,22,23).
What are the key properties of 7-methoxycarbonyl-7-methyl-4-(phenylmethoxyamino)-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylic acid?
7-methoxycarbonyl-7-methyl-4-(phenylmethoxyamino)-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylic acid has a molecular weight of 376.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxycarbonyl-7-methyl-4-(phenylmethoxyamino)-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 87793309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).