methyl 5-benzyl-2-[(6-bromo-2-iminochromene-3-carbonyl)amino]thiophene-3-carboxylate

C23H17BrN2O4S — CID 19573832

IUPACmethyl 5-benzyl-2-[(6-bromo-2-iminochromene-3-carbonyl)amino]thiophene-3-carboxylate
SMILES[H]/N=c1\oc2ccc(Br)cc2cc1C(=O)Nc1sc(Cc2ccccc2)cc1C(=O)OC
InChIInChI=1S/C23H17BrN2O4S/c1-29-23(28)18-12-16(9-13-5-3-2-4-6-13)31-22(18)26-21(27)17-11-14-10-15(24)7-8-19(14)30-20(17)25/h2-8,10-12,25H,9H2,1H3,(H,26,27)/b25-20-
InChIKeyHLMWBCAJAFKQJS-QQTULTPQSA-N
MW497.37 g/mol
LogP5.37
Rot. Bonds5

About methyl 5-benzyl-2-[(6-bromo-2-iminochromene-3-carbonyl)amino]thiophene-3-carboxylate

methyl 5-benzyl-2-[(6-bromo-2-iminochromene-3-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 19573832) has the molecular formula C23H17BrN2O4S and a molecular weight of 497.37 g/mol. Its IUPAC name is methyl 5-benzyl-2-[(6-bromo-2-iminochromene-3-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-2-[(6-bromo-2-iminochromene-3-carbonyl)amino]thiophene-3-carboxylate
PubChem CID19573832
Molecular FormulaC23H17BrN2O4S
Molecular Weight497.37 g/mol
Exact Mass496.01
IUPAC Namemethyl 5-benzyl-2-[(6-bromo-2-iminochromene-3-carbonyl)amino]thiophene-3-carboxylate
SMILES[H]/N=c1\oc2ccc(Br)cc2cc1C(=O)Nc1sc(Cc2ccccc2)cc1C(=O)OC
InChIInChI=1S/C23H17BrN2O4S/c1-29-23(28)18-12-16(9-13-5-3-2-4-6-13)31-22(18)26-21(27)17-11-14-10-15(24)7-8-19(14)30-20(17)25/h2-8,10-12,25H,9H2,1H3,(H,26,27)/b25-20-
InChIKeyHLMWBCAJAFKQJS-QQTULTPQSA-N
XLogP5.37
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.37
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5-benzyl-2-[(6-bromo-2-iminochromene-3-carbonyl)amino]thiophene-3-carboxylate 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

methyl 5-ethyl-2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 19572236
6-bromo-2-imino-N-(3-methoxyphenyl)chromene-3-carboxamide
CID 17373619
6-bromo-N-(5-chloro-2-methoxyphenyl)-2-iminochromene-3-carboxamide
CID 17374434
6-bromo-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-iminochromene-3-carboxamide
CID 19289107
methyl 5-carbamoyl-2-[(2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 4511953
methyl 2-iminochromene-3-carboxylate
CID 12862902
6-bromo-2-imino-N-(pyridin-2-ylmethyl)chromene-3-carboxamide
CID 19574154
methyl 5-benzyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxylate
CID 67077772
methyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate
CID 19653564
methyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 19649801
methyl 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]benzoate
CID 19225311
2-imino-6-methoxy-N-(4-methoxyphenyl)chromene-3-carboxamide
CID 3245498

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-2-[(6-bromo-2-iminochromene-3-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-benzyl-2-[(6-bromo-2-iminochromene-3-carbonyl)amino]thiophene-3-carboxylate (CID 19573832) is methyl 5-benzyl-2-[(6-bromo-2-iminochromene-3-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-benzyl-2-[(6-bromo-2-iminochromene-3-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-benzyl-2-[(6-bromo-2-iminochromene-3-carbonyl)amino]thiophene-3-carboxylate is [H]/N=c1\oc2ccc(Br)cc2cc1C(=O)Nc1sc(Cc2ccccc2)cc1C(=O)OC.
What is the InChIKey of methyl 5-benzyl-2-[(6-bromo-2-iminochromene-3-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is HLMWBCAJAFKQJS-QQTULTPQSA-N. The full InChI is InChI=1S/C23H17BrN2O4S/c1-29-23(28)18-12-16(9-13-5-3-2-4-6-13)31-22(18)26-21(27)17-11-14-10-15(24)7-8-19(14)30-20(17)25/h2-8,10-12,25H,9H2,1H3,(H,26,27)/b25-20-.
What are the key properties of methyl 5-benzyl-2-[(6-bromo-2-iminochromene-3-carbonyl)amino]thiophene-3-carboxylate?
methyl 5-benzyl-2-[(6-bromo-2-iminochromene-3-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 497.37 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-2-[(6-bromo-2-iminochromene-3-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 19573832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).