3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide

C18H13ClFN5O2S — CID 18727679

IUPAC3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C18H13ClFN5O2S/c19-10-2-4-14(23-8-10)25-18(27)15-13(5-6-28-15)24-17(26)11-3-1-9(16(21)22)7-12(11)20/h1-8H,(H3,21,22)(H,24,26)(H,23,25,27)
InChIKeyPZEULWWTPXMNIO-UHFFFAOYSA-N
MW417.85 g/mol
LogP3.72
Rot. Bonds5

About 3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide

3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide (PubChem CID 18727679) has the molecular formula C18H13ClFN5O2S and a molecular weight of 417.85 g/mol. Its IUPAC name is 3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide
PubChem CID18727679
Molecular FormulaC18H13ClFN5O2S
Molecular Weight417.85 g/mol
Exact Mass417.05
IUPAC Name3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C18H13ClFN5O2S/c19-10-2-4-14(23-8-10)25-18(27)15-13(5-6-28-15)24-17(26)11-3-1-9(16(21)22)7-12(11)20/h1-8H,(H3,21,22)(H,24,26)(H,23,25,27)
InChIKeyPZEULWWTPXMNIO-UHFFFAOYSA-N
XLogP3.72
TPSA120.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 53.72
H-Bond Donors ≤ 54
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 3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide?
The IUPAC name of 3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide (CID 18727679) is 3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide?
The canonical SMILES for 3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide is [H]/N=C(\N)c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1.
What is the InChIKey of 3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide?
The InChIKey is PZEULWWTPXMNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN5O2S/c19-10-2-4-14(23-8-10)25-18(27)15-13(5-6-28-15)24-17(26)11-3-1-9(16(21)22)7-12(11)20/h1-8H,(H3,21,22)(H,24,26)(H,23,25,27).
What are the key properties of 3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide?
3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide has a molecular weight of 417.85 g/mol, XLogP of 3.72, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 18727679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).