methyl 6-benzyl-2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C21H22N4O3S — CID 30851453

IUPACmethyl 6-benzyl-2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccn(C)n2)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C21H22N4O3S/c1-24-10-9-16(23-24)19(26)22-20-18(21(27)28-2)15-8-11-25(13-17(15)29-20)12-14-6-4-3-5-7-14/h3-7,9-10H,8,11-13H2,1-2H3,(H,22,26)
InChIKeyXDABIRZZIROLAN-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.08
Rot. Bonds5

About methyl 6-benzyl-2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 6-benzyl-2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 30851453) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is methyl 6-benzyl-2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-benzyl-2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID30851453
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Namemethyl 6-benzyl-2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccn(C)n2)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C21H22N4O3S/c1-24-10-9-16(23-24)19(26)22-20-18(21(27)28-2)15-8-11-25(13-17(15)29-20)12-14-6-4-3-5-7-14/h3-7,9-10H,8,11-13H2,1-2H3,(H,22,26)
InChIKeyXDABIRZZIROLAN-UHFFFAOYSA-N
XLogP3.08
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-benzyl-2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 6-benzyl-2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 30851453) is methyl 6-benzyl-2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-benzyl-2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-benzyl-2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)c2ccn(C)n2)sc2c1CCN(Cc1ccccc1)C2.
What is the InChIKey of methyl 6-benzyl-2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is XDABIRZZIROLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-24-10-9-16(23-24)19(26)22-20-18(21(27)28-2)15-8-11-25(13-17(15)29-20)12-14-6-4-3-5-7-14/h3-7,9-10H,8,11-13H2,1-2H3,(H,22,26).
What are the key properties of methyl 6-benzyl-2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 6-benzyl-2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-benzyl-2-[(1-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 30851453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).