S-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylbenzenecarbothioate

C21H23N3O2S2 — CID 89425107

IUPACS-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylbenzenecarbothioate
SMILES[H]/N=C(/c1ccc(C(=O)SCCNC(=O)c2ccc(C)s2)c(C)c1)N1CC=CC1
InChIInChI=1S/C21H23N3O2S2/c1-14-13-16(19(22)24-10-3-4-11-24)6-7-17(14)21(26)27-12-9-23-20(25)18-8-5-15(2)28-18/h3-8,13,22H,9-12H2,1-2H3,(H,23,25)/b22-19-
InChIKeyCJSKMCMLWSVMNY-QOCHGBHMSA-N
MW413.57 g/mol
LogP3.87
Rot. Bonds6

About S-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylbenzenecarbothioate

S-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylbenzenecarbothioate (PubChem CID 89425107) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is S-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylbenzenecarbothioate
PubChem CID89425107
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC NameS-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylbenzenecarbothioate
SMILES[H]/N=C(/c1ccc(C(=O)SCCNC(=O)c2ccc(C)s2)c(C)c1)N1CC=CC1
InChIInChI=1S/C21H23N3O2S2/c1-14-13-16(19(22)24-10-3-4-11-24)6-7-17(14)21(26)27-12-9-23-20(25)18-8-5-15(2)28-18/h3-8,13,22H,9-12H2,1-2H3,(H,23,25)/b22-19-
InChIKeyCJSKMCMLWSVMNY-QOCHGBHMSA-N
XLogP3.87
TPSA73.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.87
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': 'isolated_alkene', '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-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
N-(2-fluoroethyl)-5-methylthiophene-2-carboxamide
CID 130710625
N-(3-amino-3-sulfanylidenepropyl)-5-methylthiophene-2-carboxamide
CID 62665926
N-[2-(4-fluorophenoxy)ethyl]-5-methylthiophene-2-carboxamide
CID 37362690
N-[2-(2-aminophenoxy)ethyl]-5-methylthiophene-2-carboxamide
CID 54915737
N-[2-(2-methoxy-5-methylphenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 41309125
5-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]thiophene-2-carboxamide
CID 46516732
5-methyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]thiophene-2-carboxamide
CID 43043492
5-methyl-N-prop-2-enylthiophene-2-carboxamide
CID 60636458
5-methyl-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide
CID 27839113

Frequently Asked Questions

What is the IUPAC name of S-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylbenzenecarbothioate?
The IUPAC name of S-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylbenzenecarbothioate (CID 89425107) is S-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylbenzenecarbothioate.
What is the SMILES notation for S-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylbenzenecarbothioate?
The canonical SMILES for S-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylbenzenecarbothioate is [H]/N=C(/c1ccc(C(=O)SCCNC(=O)c2ccc(C)s2)c(C)c1)N1CC=CC1.
What is the InChIKey of S-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylbenzenecarbothioate?
The InChIKey is CJSKMCMLWSVMNY-QOCHGBHMSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-14-13-16(19(22)24-10-3-4-11-24)6-7-17(14)21(26)27-12-9-23-20(25)18-8-5-15(2)28-18/h3-8,13,22H,9-12H2,1-2H3,(H,23,25)/b22-19-.
What are the key properties of S-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylbenzenecarbothioate?
S-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylbenzenecarbothioate has a molecular weight of 413.57 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylbenzenecarbothioate is sourced from PubChem (CID 89425107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).