N-(5-chloro-2-pyridinyl)-3-[[4-(2-methylpyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide

C23H22ClN5O2S — CID 22596307

IUPACN-(5-chloro-2-pyridinyl)-3-[[4-(2-methylpyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1C
InChIInChI=1S/C23H22ClN5O2S/c1-14-3-2-11-29(14)21(25)15-4-6-16(7-5-15)22(30)27-18-10-12-32-20(18)23(31)28-19-9-8-17(24)13-26-19/h4-10,12-14,25H,2-3,11H2,1H3,(H,27,30)(H,26,28,31)/b25-21-
InChIKeyYPYJGSQROTWEHE-DAFNUICNSA-N
MW467.98 g/mol
LogP5.11
Rot. Bonds5

About N-(5-chloro-2-pyridinyl)-3-[[4-(2-methylpyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide

N-(5-chloro-2-pyridinyl)-3-[[4-(2-methylpyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide (PubChem CID 22596307) has the molecular formula C23H22ClN5O2S and a molecular weight of 467.98 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-3-[[4-(2-methylpyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-3-[[4-(2-methylpyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide
PubChem CID22596307
Molecular FormulaC23H22ClN5O2S
Molecular Weight467.98 g/mol
Exact Mass467.12
IUPAC NameN-(5-chloro-2-pyridinyl)-3-[[4-(2-methylpyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1C
InChIInChI=1S/C23H22ClN5O2S/c1-14-3-2-11-29(14)21(25)15-4-6-16(7-5-15)22(30)27-18-10-12-32-20(18)23(31)28-19-9-8-17(24)13-26-19/h4-10,12-14,25H,2-3,11H2,1H3,(H,27,30)(H,26,28,31)/b25-21-
InChIKeyYPYJGSQROTWEHE-DAFNUICNSA-N
XLogP5.11
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.98
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-3-[[4-(2-methylpyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-3-[[4-(2-methylpyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide (CID 22596307) is N-(5-chloro-2-pyridinyl)-3-[[4-(2-methylpyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-3-[[4-(2-methylpyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-3-[[4-(2-methylpyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide is [H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1C.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-3-[[4-(2-methylpyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide?
The InChIKey is YPYJGSQROTWEHE-DAFNUICNSA-N. The full InChI is InChI=1S/C23H22ClN5O2S/c1-14-3-2-11-29(14)21(25)15-4-6-16(7-5-15)22(30)27-18-10-12-32-20(18)23(31)28-19-9-8-17(24)13-26-19/h4-10,12-14,25H,2-3,11H2,1H3,(H,27,30)(H,26,28,31)/b25-21-.
What are the key properties of N-(5-chloro-2-pyridinyl)-3-[[4-(2-methylpyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide?
N-(5-chloro-2-pyridinyl)-3-[[4-(2-methylpyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide has a molecular weight of 467.98 g/mol, XLogP of 5.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-3-[[4-(2-methylpyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 22596307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).