S-[2-[(5-chlorothiophene-2-carbonyl)amino]ethyl] 2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate

C19H19ClFN3O2S2 — CID 71505720

IUPACS-[2-[(5-chlorothiophene-2-carbonyl)amino]ethyl] 2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate
SMILES[H]/N=C(/c1ccc(C(=O)SCCNC(=O)c2ccc(Cl)s2)c(F)c1)N1CCCC1
InChIInChI=1S/C19H19ClFN3O2S2/c20-16-6-5-15(28-16)18(25)23-7-10-27-19(26)13-4-3-12(11-14(13)21)17(22)24-8-1-2-9-24/h3-6,11,22H,1-2,7-10H2,(H,23,25)/b22-17-
InChIKeyLTSYWXVXLPCEHQ-XLNRJJMWSA-N
MW439.97 g/mol
LogP4.27
Rot. Bonds6

About S-[2-[(5-chlorothiophene-2-carbonyl)amino]ethyl] 2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate

S-[2-[(5-chlorothiophene-2-carbonyl)amino]ethyl] 2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate (PubChem CID 71505720) has the molecular formula C19H19ClFN3O2S2 and a molecular weight of 439.97 g/mol. Its IUPAC name is S-[2-[(5-chlorothiophene-2-carbonyl)amino]ethyl] 2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate.

Molecular Properties

Compound NameS-[2-[(5-chlorothiophene-2-carbonyl)amino]ethyl] 2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate
PubChem CID71505720
Molecular FormulaC19H19ClFN3O2S2
Molecular Weight439.97 g/mol
Exact Mass439.06
IUPAC NameS-[2-[(5-chlorothiophene-2-carbonyl)amino]ethyl] 2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate
SMILES[H]/N=C(/c1ccc(C(=O)SCCNC(=O)c2ccc(Cl)s2)c(F)c1)N1CCCC1
InChIInChI=1S/C19H19ClFN3O2S2/c20-16-6-5-15(28-16)18(25)23-7-10-27-19(26)13-4-3-12(11-14(13)21)17(22)24-8-1-2-9-24/h3-6,11,22H,1-2,7-10H2,(H,23,25)/b22-17-
InChIKeyLTSYWXVXLPCEHQ-XLNRJJMWSA-N
XLogP4.27
TPSA73.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate
CID 89425108
S-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylbenzenecarbothioate
CID 89425107
1-(5-chlorothiophen-2-yl)-3-[2-fluoro-5-[4-(pyrrolidine-1-carboximidoyl)phenyl]phenyl]propan-1-one
CID 161219303
N-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 11668481
5-chloro-N-[[5-methyl-3-[4-(piperidine-1-carboximidoyl)phenyl]-2H-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 91566981
5-chloro-N-(4-chlorophenyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide
CID 147923757
5-chloro-N-[[3-[2-morpholin-4-yl-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 11713077
5-chloro-N-[[3-[2-[2-methoxyethyl(methyl)amino]-4-(piperidine-1-carboximidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 90777494
(3-chloro-4-fluorophenyl)-pyrrolidin-1-ylmethanimine
CID 63179175
N-[(7R,7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
CID 91389203
4-(azetidine-1-carboximidoyl)-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide
CID 160964311
5-chloro-N-(2-piperidin-1-ylethyl)thiophene-2-carboxamide
CID 25237516

Frequently Asked Questions

What is the IUPAC name of S-[2-[(5-chlorothiophene-2-carbonyl)amino]ethyl] 2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate?
The IUPAC name of S-[2-[(5-chlorothiophene-2-carbonyl)amino]ethyl] 2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate (CID 71505720) is S-[2-[(5-chlorothiophene-2-carbonyl)amino]ethyl] 2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate.
What is the SMILES notation for S-[2-[(5-chlorothiophene-2-carbonyl)amino]ethyl] 2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate?
The canonical SMILES for S-[2-[(5-chlorothiophene-2-carbonyl)amino]ethyl] 2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate is [H]/N=C(/c1ccc(C(=O)SCCNC(=O)c2ccc(Cl)s2)c(F)c1)N1CCCC1.
What is the InChIKey of S-[2-[(5-chlorothiophene-2-carbonyl)amino]ethyl] 2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate?
The InChIKey is LTSYWXVXLPCEHQ-XLNRJJMWSA-N. The full InChI is InChI=1S/C19H19ClFN3O2S2/c20-16-6-5-15(28-16)18(25)23-7-10-27-19(26)13-4-3-12(11-14(13)21)17(22)24-8-1-2-9-24/h3-6,11,22H,1-2,7-10H2,(H,23,25)/b22-17-.
What are the key properties of S-[2-[(5-chlorothiophene-2-carbonyl)amino]ethyl] 2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate?
S-[2-[(5-chlorothiophene-2-carbonyl)amino]ethyl] 2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate has a molecular weight of 439.97 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(5-chlorothiophene-2-carbonyl)amino]ethyl] 2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate is sourced from PubChem (CID 71505720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).