N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide

C20H21N3O4S — CID 11682743

IUPACN-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
SMILESCOCCOCC(=O)N1CCc2c(sc(NC(=O)c3ccccc3)c2C#N)C1
InChIInChI=1S/C20H21N3O4S/c1-26-9-10-27-13-18(24)23-8-7-15-16(11-21)20(28-17(15)12-23)22-19(25)14-5-3-2-4-6-14/h2-6H,7-10,12-13H2,1H3,(H,22,25)
InChIKeyIQJHUJOYVFCFAO-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.42
Rot. Bonds7

About N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide

N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide (PubChem CID 11682743) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
PubChem CID11682743
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
SMILESCOCCOCC(=O)N1CCc2c(sc(NC(=O)c3ccccc3)c2C#N)C1
InChIInChI=1S/C20H21N3O4S/c1-26-9-10-27-13-18(24)23-8-7-15-16(11-21)20(28-17(15)12-23)22-19(25)14-5-3-2-4-6-14/h2-6H,7-10,12-13H2,1H3,(H,22,25)
InChIKeyIQJHUJOYVFCFAO-UHFFFAOYSA-N
XLogP2.42
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide
CID 68611303
ethyl 2-[(4-benzylbenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3344400
N-[3-cyano-6-[3-(1,3-thiazol-2-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 11502714
methyl 3-cyano-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 7589108
ethyl 3-cyano-2-[(4-methoxycarbonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3675396
pyridin-2-ylmethyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 11676080
[2-[3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-oxoethyl] acetate
CID 59306469
N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 118735949
N-[3-cyano-6-(3-hydroxypropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide
CID 59301577
ethyl 2-[(4-acetylbenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3260996
4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-cyano-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide
CID 3587498
methyl 3-cyano-2-[(3-pentoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993942

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide?
The IUPAC name of N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide (CID 11682743) is N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide.
What is the SMILES notation for N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide?
The canonical SMILES for N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide is COCCOCC(=O)N1CCc2c(sc(NC(=O)c3ccccc3)c2C#N)C1.
What is the InChIKey of N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide?
The InChIKey is IQJHUJOYVFCFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-26-9-10-27-13-18(24)23-8-7-15-16(11-21)20(28-17(15)12-23)22-19(25)14-5-3-2-4-6-14/h2-6H,7-10,12-13H2,1H3,(H,22,25).
What are the key properties of N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide?
N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide has a molecular weight of 399.47 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide is sourced from PubChem (CID 11682743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).