3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;bis(N-(5-chloro-2-pyridinyl)-3-[2-(4-ethanimidoyl-2-fluorophenyl)-2-oxoethyl]thiophene-2-carboxamide);N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: 3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;bis(N-(5-chloro-2-pyridinyl)-3-[2-(4-ethanimidoyl-2-fluorophenyl)-2-oxoethyl]thiophene-2-carboxamide);N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;bis(N-(5-chloro-2-pyridinyl)-3-[2-(4-ethanimidoyl-2-fluorophenyl)-2-oxoethyl]thiophene-2-carboxamide);N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide

3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;bis(N-(5-chloro-2-pyridinyl)-3-[2-(4-ethanimidoyl-2-fluorophenyl)-2-oxoethyl]thiophene-2-carboxamide);N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 158048382) has the molecular formula C82H64Cl4F4N14O8S4 and a molecular weight of 1719.58 g/mol. Its IUPAC name is 3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;bis(N-(5-chloro-2-pyridinyl)-3-[2-(4-ethanimidoyl-2-fluorophenyl)-2-oxoethyl]thiophene-2-carboxamide);N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name	3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;bis(N-(5-chloro-2-pyridinyl)-3-[2-(4-ethanimidoyl-2-fluorophenyl)-2-oxoethyl]thiophene-2-carboxamide);N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID	158048382
Molecular Formula	C82H64Cl4F4N14O8S4
Molecular Weight	1719.58 g/mol
Exact Mass	1716.26
IUPAC Name	3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;bis(N-(5-chloro-2-pyridinyl)-3-[2-(4-ethanimidoyl-2-fluorophenyl)-2-oxoethyl]thiophene-2-carboxamide);N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide
SMILES	[H]/N=C(/c1ccc(C(=O)Cc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCC1.[H]/N=C(\C)c1ccc(C(=O)Cc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1.[H]/N=C(\C)c1ccc(C(=O)Cc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1.[H]/N=C(\N)c1ccc(C(=O)Cc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChI	InChI=1S/C23H20ClFN4O2S.2C20H15ClFN3O2S.C19H14ClFN4O2S/c24-16-4-6-20(27-13-16)28-23(31)21-14(7-10-32-21)12-19(30)17-5-3-15(11-18(17)25)22(26)29-8-1-2-9-29;21-11(23)12-2-4-15(16(22)8-12)17(26)9-13-6-7-28-19(13)20(27)25-18-5-3-14(21)10-24-18;20-12-2-4-16(24-9-12)25-19(27)17-10(5-6-28-17)8-15(26)13-3-1-11(18(22)23)7-14(13)21/h3-7,10-11,13,26H,1-2,8-9,12H2,(H,27,28,31);22-8,10,23H,9H2,1H3,(H,24,25,27);1-7,9H,8H2,(H3,22,23)(H,24,25,27)/b26-22-;2*23-11+;
InChIKey	FJELJLIOFHSMST-ZACNGFSGSA-N
XLogP	18.93
TPSA	360.90 Å²
H-Bond Donors	9
H-Bond Acceptors	20
Rotatable Bonds	24
Heavy Atoms	116
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1719.58
LogP ≤ 5	18.93
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Analyze 3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;bis(N-(5-chloro-2-pyridinyl)-3-[2-(4-ethanimidoyl-2-fluorophenyl)-2-oxoethyl]thiophene-2-carboxamide);N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;bis(N-(5-chloro-2-pyridinyl)-3-[2-(4-ethanimidoyl-2-fluorophenyl)-2-oxoethyl]thiophene-2-carboxamide);N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of 3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;bis(N-(5-chloro-2-pyridinyl)-3-[2-(4-ethanimidoyl-2-fluorophenyl)-2-oxoethyl]thiophene-2-carboxamide);N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide (CID 158048382) is 3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;bis(N-(5-chloro-2-pyridinyl)-3-[2-(4-ethanimidoyl-2-fluorophenyl)-2-oxoethyl]thiophene-2-carboxamide);N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for 3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;bis(N-(5-chloro-2-pyridinyl)-3-[2-(4-ethanimidoyl-2-fluorophenyl)-2-oxoethyl]thiophene-2-carboxamide);N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for 3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;bis(N-(5-chloro-2-pyridinyl)-3-[2-(4-ethanimidoyl-2-fluorophenyl)-2-oxoethyl]thiophene-2-carboxamide);N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide is [H]/N=C(/c1ccc(C(=O)Cc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCC1.[H]/N=C(\C)c1ccc(C(=O)Cc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1.[H]/N=C(\C)c1ccc(C(=O)Cc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1.[H]/N=C(\N)c1ccc(C(=O)Cc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1.

What is the InChIKey of 3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;bis(N-(5-chloro-2-pyridinyl)-3-[2-(4-ethanimidoyl-2-fluorophenyl)-2-oxoethyl]thiophene-2-carboxamide);N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is FJELJLIOFHSMST-ZACNGFSGSA-N. The full InChI is InChI=1S/C23H20ClFN4O2S.2C20H15ClFN3O2S.C19H14ClFN4O2S/c24-16-4-6-20(27-13-16)28-23(31)21-14(7-10-32-21)12-19(30)17-5-3-15(11-18(17)25)22(26)29-8-1-2-9-29;2*1-11(23)12-2-4-15(16(22)8-12)17(26)9-13-6-7-28-19(13)20(27)25-18-5-3-14(21)10-24-18;20-12-2-4-16(24-9-12)25-19(27)17-10(5-6-28-17)8-15(26)13-3-1-11(18(22)23)7-14(13)21/h3-7,10-11,13,26H,1-2,8-9,12H2,(H,27,28,31);2*2-8,10,23H,9H2,1H3,(H,24,25,27);1-7,9H,8H2,(H3,22,23)(H,24,25,27)/b26-22-;2*23-11+;.

What are the key properties of 3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;bis(N-(5-chloro-2-pyridinyl)-3-[2-(4-ethanimidoyl-2-fluorophenyl)-2-oxoethyl]thiophene-2-carboxamide);N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide?

Where does this data come from?

All data for 3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;bis(N-(5-chloro-2-pyridinyl)-3-[2-(4-ethanimidoyl-2-fluorophenyl)-2-oxoethyl]thiophene-2-carboxamide);N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 158048382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).