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

C20H17ClFN5O2S — CID 18728143

IUPACN-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C
InChIInChI=1S/C20H17ClFN5O2S/c1-27(2)18(23)11-3-5-13(14(22)9-11)19(28)25-15-7-8-30-17(15)20(29)26-16-6-4-12(21)10-24-16/h3-10,23H,1-2H3,(H,25,28)(H,24,26,29)/b23-18-
InChIKeyYQBCOWSWQUHWQI-NKFKGCMQSA-N
MW445.91 g/mol
LogP4.33
Rot. Bonds5

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

N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide (PubChem CID 18728143) has the molecular formula C20H17ClFN5O2S and a molecular weight of 445.91 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide
PubChem CID18728143
Molecular FormulaC20H17ClFN5O2S
Molecular Weight445.91 g/mol
Exact Mass445.08
IUPAC NameN-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C
InChIInChI=1S/C20H17ClFN5O2S/c1-27(2)18(23)11-3-5-13(14(22)9-11)19(28)25-15-7-8-30-17(15)20(29)26-16-6-4-12(21)10-24-16/h3-10,23H,1-2H3,(H,25,28)(H,24,26,29)/b23-18-
InChIKeyYQBCOWSWQUHWQI-NKFKGCMQSA-N
XLogP4.33
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 54.33
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-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide (CID 18728143) is N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide is [H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide?
The InChIKey is YQBCOWSWQUHWQI-NKFKGCMQSA-N. The full InChI is InChI=1S/C20H17ClFN5O2S/c1-27(2)18(23)11-3-5-13(14(22)9-11)19(28)25-15-7-8-30-17(15)20(29)26-16-6-4-12(21)10-24-16/h3-10,23H,1-2H3,(H,25,28)(H,24,26,29)/b23-18-.
What are the key properties of N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide?
N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide has a molecular weight of 445.91 g/mol, XLogP of 4.33, 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-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 18728143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).