2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate

C21H22IN3O3S2 — CID 89425063

IUPAC2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate
SMILES[H]/N=C(/c1ccc(C(=O)OCCNC(=O)c2ccc(CI)s2)c(SC)c1)N1CC=CC1
InChIInChI=1S/C21H22IN3O3S2/c1-29-18-12-14(19(23)25-9-2-3-10-25)4-6-16(18)21(27)28-11-8-24-20(26)17-7-5-15(13-22)30-17/h2-7,12,23H,8-11,13H2,1H3,(H,24,26)/b23-19-
InChIKeyWLKDKOHTNHVDSC-NMWGTECJSA-N
MW555.46 g/mol
LogP4.19
Rot. Bonds8

About 2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate

2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate (PubChem CID 89425063) has the molecular formula C21H22IN3O3S2 and a molecular weight of 555.46 g/mol. Its IUPAC name is 2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate.

Molecular Properties

Compound Name2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate
PubChem CID89425063
Molecular FormulaC21H22IN3O3S2
Molecular Weight555.46 g/mol
Exact Mass555.01
IUPAC Name2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate
SMILES[H]/N=C(/c1ccc(C(=O)OCCNC(=O)c2ccc(CI)s2)c(SC)c1)N1CC=CC1
InChIInChI=1S/C21H22IN3O3S2/c1-29-18-12-14(19(23)25-9-2-3-10-25)4-6-16(18)21(27)28-11-8-24-20(26)17-7-5-15(13-22)30-17/h2-7,12,23H,8-11,13H2,1H3,(H,24,26)/b23-19-
InChIKeyWLKDKOHTNHVDSC-NMWGTECJSA-N
XLogP4.19
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.46
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl] 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylbenzenecarbothioate
CID 89425107
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-chlorothiophene-2-carbonyl)amino]ethyl 5-chlorothiophene-2-carboxylate
CID 169435764
3-[2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2-oxazole-5-carboxamide
CID 68863147
N-(2-methoxyethyl)-2-methylsulfanylbenzamide
CID 5090487
methyl 4-[2-(5-acetylthiophen-2-yl)ethylcarbamoyl]benzoate
CID 91817348
4-carbamimidoyl-N-[2-(2-methoxyethoxy)ethyl]benzamide
CID 20641922
5-(iodomethyl)thiophene-2-carboxylic acid
CID 89145755
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
5-(aminomethyl)-N-[2-(4-fluorophenyl)ethyl]thiophene-2-carboxamide
CID 82171998
N-(3-amino-3-hydroxyiminopropyl)-5-ethylthiophene-2-carboxamide
CID 76952712

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate?
The IUPAC name of 2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate (CID 89425063) is 2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate.
What is the SMILES notation for 2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate?
The canonical SMILES for 2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate is [H]/N=C(/c1ccc(C(=O)OCCNC(=O)c2ccc(CI)s2)c(SC)c1)N1CC=CC1.
What is the InChIKey of 2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate?
The InChIKey is WLKDKOHTNHVDSC-NMWGTECJSA-N. The full InChI is InChI=1S/C21H22IN3O3S2/c1-29-18-12-14(19(23)25-9-2-3-10-25)4-6-16(18)21(27)28-11-8-24-20(26)17-7-5-15(13-22)30-17/h2-7,12,23H,8-11,13H2,1H3,(H,24,26)/b23-19-.
What are the key properties of 2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate?
2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate has a molecular weight of 555.46 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(iodomethyl)thiophene-2-carbonyl]amino]ethyl 4-(2,5-dihydropyrrole-1-carboximidoyl)-2-methylsulfanylbenzoate is sourced from PubChem (CID 89425063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).