N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide

C19H15ClFN5O2S — CID 18728136

IUPACN-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide
SMILESC/N=C(\N)c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C19H15ClFN5O2S/c1-23-17(22)10-2-4-12(13(21)8-10)18(27)25-14-6-7-29-16(14)19(28)26-15-5-3-11(20)9-24-15/h2-9H,1H3,(H2,22,23)(H,25,27)(H,24,26,28)
InChIKeyLIPJKIKEIALEAI-UHFFFAOYSA-N
MW431.88 g/mol
LogP3.78
Rot. Bonds5

About N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide

N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide (PubChem CID 18728136) has the molecular formula C19H15ClFN5O2S and a molecular weight of 431.88 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide
PubChem CID18728136
Molecular FormulaC19H15ClFN5O2S
Molecular Weight431.88 g/mol
Exact Mass431.06
IUPAC NameN-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide
SMILESC/N=C(\N)c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C19H15ClFN5O2S/c1-23-17(22)10-2-4-12(13(21)8-10)18(27)25-14-6-7-29-16(14)19(28)26-15-5-3-11(20)9-24-15/h2-9H,1H3,(H2,22,23)(H,25,27)(H,24,26,28)
InChIKeyLIPJKIKEIALEAI-UHFFFAOYSA-N
XLogP3.78
TPSA109.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 53.78
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-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide (CID 18728136) is N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide is C/N=C(\N)c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide?
The InChIKey is LIPJKIKEIALEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5O2S/c1-23-17(22)10-2-4-12(13(21)8-10)18(27)25-14-6-7-29-16(14)19(28)26-15-5-3-11(20)9-24-15/h2-9H,1H3,(H2,22,23)(H,25,27)(H,24,26,28).
What are the key properties of N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide?
N-(5-chloro-2-pyridinyl)-3-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide has a molecular weight of 431.88 g/mol, XLogP of 3.78, 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-[[2-fluoro-4-(N'-methylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 18728136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).