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

C24H23N3O5S — CID 43950140

IUPACmethyl 6-benzyl-2-[[2-(4-nitrophenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2ccc([N+](=O)[O-])cc2)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C24H23N3O5S/c1-32-24(29)22-19-11-12-26(14-17-5-3-2-4-6-17)15-20(19)33-23(22)25-21(28)13-16-7-9-18(10-8-16)27(30)31/h2-10H,11-15H2,1H3,(H,25,28)
InChIKeyVGUQBNNTAJGWBC-UHFFFAOYSA-N
MW465.53 g/mol
LogP4.18
Rot. Bonds7

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

methyl 6-benzyl-2-[[2-(4-nitrophenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 43950140) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is methyl 6-benzyl-2-[[2-(4-nitrophenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-benzyl-2-[[2-(4-nitrophenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID43950140
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Namemethyl 6-benzyl-2-[[2-(4-nitrophenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2ccc([N+](=O)[O-])cc2)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C24H23N3O5S/c1-32-24(29)22-19-11-12-26(14-17-5-3-2-4-6-17)15-20(19)33-23(22)25-21(28)13-16-7-9-18(10-8-16)27(30)31/h2-10H,11-15H2,1H3,(H,25,28)
InChIKeyVGUQBNNTAJGWBC-UHFFFAOYSA-N
XLogP4.18
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-benzyl-2-[[2-(4-nitrophenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 6-benzyl-2-[[2-(4-ethoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 30715418
methyl 2-acetamido-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5055195
methyl 6-benzyl-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973501
methyl 2-[[2-(4-nitrophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1008703
methyl 6-benzyl-2-(3-phenylsulfanylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5109478
methyl 6-benzyl-2-[(2-methoxycarbonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950176
methyl 6-benzyl-2-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18910701
methyl 6-benzyl-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43949996
methyl 6-benzyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 29033936
methyl 6-benzyl-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 16806182
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(4-methoxyphenyl)acetamide;hydrochloride
CID 44991266
methyl 6-benzyl-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44994525

Frequently Asked Questions

What is the IUPAC name of methyl 6-benzyl-2-[[2-(4-nitrophenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 6-benzyl-2-[[2-(4-nitrophenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 43950140) is methyl 6-benzyl-2-[[2-(4-nitrophenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-benzyl-2-[[2-(4-nitrophenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-benzyl-2-[[2-(4-nitrophenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)Cc2ccc([N+](=O)[O-])cc2)sc2c1CCN(Cc1ccccc1)C2.
What is the InChIKey of methyl 6-benzyl-2-[[2-(4-nitrophenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is VGUQBNNTAJGWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-32-24(29)22-19-11-12-26(14-17-5-3-2-4-6-17)15-20(19)33-23(22)25-21(28)13-16-7-9-18(10-8-16)27(30)31/h2-10H,11-15H2,1H3,(H,25,28).
What are the key properties of methyl 6-benzyl-2-[[2-(4-nitrophenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 6-benzyl-2-[[2-(4-nitrophenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 465.53 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-benzyl-2-[[2-(4-nitrophenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 43950140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).