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

C22H20ClN5O2S — CID 22596392

IUPACN-(5-chloro-2-pyridinyl)-3-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1
InChIInChI=1S/C22H20ClN5O2S/c23-16-7-8-18(25-13-16)27-22(30)19-17(9-12-31-19)26-21(29)15-5-3-14(4-6-15)20(24)28-10-1-2-11-28/h3-9,12-13,24H,1-2,10-11H2,(H,26,29)(H,25,27,30)/b24-20-
InChIKeyIQYJCJHONUOPRQ-GFMRDNFCSA-N
MW453.96 g/mol
LogP4.72
Rot. Bonds5

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

N-(5-chloro-2-pyridinyl)-3-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide (PubChem CID 22596392) has the molecular formula C22H20ClN5O2S and a molecular weight of 453.96 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-3-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-3-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide
PubChem CID22596392
Molecular FormulaC22H20ClN5O2S
Molecular Weight453.96 g/mol
Exact Mass453.10
IUPAC NameN-(5-chloro-2-pyridinyl)-3-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1
InChIInChI=1S/C22H20ClN5O2S/c23-16-7-8-18(25-13-16)27-22(30)19-17(9-12-31-19)26-21(29)15-5-3-14(4-6-15)20(24)28-10-1-2-11-28/h3-9,12-13,24H,1-2,10-11H2,(H,26,29)(H,25,27,30)/b24-20-
InChIKeyIQYJCJHONUOPRQ-GFMRDNFCSA-N
XLogP4.72
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 54.72
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-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-3-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide (CID 22596392) is N-(5-chloro-2-pyridinyl)-3-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-3-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-3-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide is [H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-3-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide?
The InChIKey is IQYJCJHONUOPRQ-GFMRDNFCSA-N. The full InChI is InChI=1S/C22H20ClN5O2S/c23-16-7-8-18(25-13-16)27-22(30)19-17(9-12-31-19)26-21(29)15-5-3-14(4-6-15)20(24)28-10-1-2-11-28/h3-9,12-13,24H,1-2,10-11H2,(H,26,29)(H,25,27,30)/b24-20-.
What are the key properties of N-(5-chloro-2-pyridinyl)-3-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide?
N-(5-chloro-2-pyridinyl)-3-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide has a molecular weight of 453.96 g/mol, XLogP of 4.72, 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-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 22596392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).