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

C21H25N3O2S3 — CID 89425108

IUPACS-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate
SMILES[H]/N=C(/c1ccc(C(=O)SCCNC(=O)c2ccc(C)s2)c(SC)c1)N1CCCC1
InChIInChI=1S/C21H25N3O2S3/c1-14-5-8-17(29-14)20(25)23-9-12-28-21(26)16-7-6-15(13-18(16)27-2)19(22)24-10-3-4-11-24/h5-8,13,22H,3-4,9-12H2,1-2H3,(H,23,25)/b22-19-
InChIKeyNJZSKXRLRFRNPA-QOCHGBHMSA-N
MW447.65 g/mol
LogP4.50
Rot. Bonds7

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

S-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate (PubChem CID 89425108) has the molecular formula C21H25N3O2S3 and a molecular weight of 447.65 g/mol. Its IUPAC name is S-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate.

Molecular Properties

Compound NameS-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate
PubChem CID89425108
Molecular FormulaC21H25N3O2S3
Molecular Weight447.65 g/mol
Exact Mass447.11
IUPAC NameS-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate
SMILES[H]/N=C(/c1ccc(C(=O)SCCNC(=O)c2ccc(C)s2)c(SC)c1)N1CCCC1
InChIInChI=1S/C21H25N3O2S3/c1-14-5-8-17(29-14)20(25)23-9-12-28-21(26)16-7-6-15(13-18(16)27-2)19(22)24-10-3-4-11-24/h5-8,13,22H,3-4,9-12H2,1-2H3,(H,23,25)/b22-19-
InChIKeyNJZSKXRLRFRNPA-QOCHGBHMSA-N
XLogP4.50
TPSA73.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.65
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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] 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylbenzenecarbothioate
CID 89425107
S-[2-[(5-chlorothiophene-2-carbonyl)amino]ethyl] 2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate
CID 71505720
2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate
CID 89425063
5-methyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]thiophene-2-carboxamide
CID 43043492
5-ethyl-N-[[3-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide
CID 143160679
3-[2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2-oxazole-5-carboxamide
CID 68863147
N-(2-fluoroethyl)-5-methylthiophene-2-carboxamide
CID 130710625
(2-oxo-2-piperidin-1-ylethyl) 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 35726305
(4-fluoro-2-methylphenyl)-pyrrolidin-1-ylmethanimine
CID 81277234
(5-methylthiophen-3-yl)-piperidin-1-ylmethanimine
CID 130835239
5-methyl-N-(2-oxo-2-piperazin-1-ylethyl)thiophene-2-carboxamide
CID 61175116
N-[2-(4-fluorophenoxy)ethyl]-5-methylthiophene-2-carboxamide
CID 37362690

Frequently Asked Questions

What is the IUPAC name of S-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate?
The IUPAC name of S-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate (CID 89425108) is S-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate.
What is the SMILES notation for S-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate?
The canonical SMILES for S-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate is [H]/N=C(/c1ccc(C(=O)SCCNC(=O)c2ccc(C)s2)c(SC)c1)N1CCCC1.
What is the InChIKey of S-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate?
The InChIKey is NJZSKXRLRFRNPA-QOCHGBHMSA-N. The full InChI is InChI=1S/C21H25N3O2S3/c1-14-5-8-17(29-14)20(25)23-9-12-28-21(26)16-7-6-15(13-18(16)27-2)19(22)24-10-3-4-11-24/h5-8,13,22H,3-4,9-12H2,1-2H3,(H,23,25)/b22-19-.
What are the key properties of S-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate?
S-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate has a molecular weight of 447.65 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate is sourced from PubChem (CID 89425108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).