3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide;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-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide

C79H64Cl4F4N20O8S4 — CID 161308135

IUPAC3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide;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-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide
SMILESC/N=C(\N)c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1.[H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCC1.[H]/N=C(\N)c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C22H19ClFN5O2S.C20H17ClFN5O2S.C19H15ClFN5O2S.C18H13ClFN5O2S/c23-14-4-6-18(26-12-14)28-22(31)19-17(7-10-32-19)27-21(30)15-5-3-13(11-16(15)24)20(25)29-8-1-2-9-29;1-27(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;1-23-17(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;19-10-2-4-14(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/h3-7,10-12,25H,1-2,8-9H2,(H,27,30)(H,26,28,31);3-10,23H,1-2H3,(H,25,28)(H,24,26,29);2-9H,1H3,(H2,22,23)(H,25,27)(H,24,26,28);1-8H,(H3,21,22)(H,24,26)(H,23,25,27)/b25-20-;23-18-;;
InChIKeyVINKZPRFHYGZTI-RXLBYVCPSA-N
MW1767.58 g/mol
LogP16.69
Rot. Bonds20

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

3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide;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-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide (PubChem CID 161308135) has the molecular formula C79H64Cl4F4N20O8S4 and a molecular weight of 1767.58 g/mol. Its IUPAC name is 3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide;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-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide;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-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide
PubChem CID161308135
Molecular FormulaC79H64Cl4F4N20O8S4
Molecular Weight1767.58 g/mol
Exact Mass1764.28
IUPAC Name3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide;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-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide
SMILESC/N=C(\N)c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1.[H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCC1.[H]/N=C(\N)c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C22H19ClFN5O2S.C20H17ClFN5O2S.C19H15ClFN5O2S.C18H13ClFN5O2S/c23-14-4-6-18(26-12-14)28-22(31)19-17(7-10-32-19)27-21(30)15-5-3-13(11-16(15)24)20(25)29-8-1-2-9-29;1-27(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;1-23-17(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;19-10-2-4-14(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/h3-7,10-12,25H,1-2,8-9H2,(H,27,30)(H,26,28,31);3-10,23H,1-2H3,(H,25,28)(H,24,26,29);2-9H,1H3,(H2,22,23)(H,25,27)(H,24,26,28);1-8H,(H3,21,22)(H,24,26)(H,23,25,27)/b25-20-;23-18-;;
InChIKeyVINKZPRFHYGZTI-RXLBYVCPSA-N
XLogP16.69
TPSA426.79 Ų
H-Bond Donors13
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms119
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001767.58
LogP ≤ 516.69
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide;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-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide with MolForge

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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;N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide;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-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide?
The IUPAC name of 3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide;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-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide (CID 161308135) is 3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide;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-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide.
What is the SMILES notation for 3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide;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-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide?
The canonical SMILES for 3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide;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-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide is C/N=C(\N)c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1.[H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCC1.[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;N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide;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-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide?
The InChIKey is VINKZPRFHYGZTI-RXLBYVCPSA-N. The full InChI is InChI=1S/C22H19ClFN5O2S.C20H17ClFN5O2S.C19H15ClFN5O2S.C18H13ClFN5O2S/c23-14-4-6-18(26-12-14)28-22(31)19-17(7-10-32-19)27-21(30)15-5-3-13(11-16(15)24)20(25)29-8-1-2-9-29;1-27(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;1-23-17(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;19-10-2-4-14(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/h3-7,10-12,25H,1-2,8-9H2,(H,27,30)(H,26,28,31);3-10,23H,1-2H3,(H,25,28)(H,24,26,29);2-9H,1H3,(H2,22,23)(H,25,27)(H,24,26,28);1-8H,(H3,21,22)(H,24,26)(H,23,25,27)/b25-20-;23-18-;;.
What are the key properties of 3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide;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-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide?
3-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide;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-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide has a molecular weight of 1767.58 g/mol, XLogP of 16.69, 20 rotatable bonds, 13 hydrogen bond donors, and 20 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;N-(5-chloro-2-pyridinyl)-3-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]thiophene-2-carboxamide;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-(pyrrolidine-1-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 161308135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).