ethyl 4-[(1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)amino]benzoate

C22H23N3O3S — CID 42742149

IUPACethyl 4-[(1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCCn3cccc3C2c2ccsc2)cc1
InChIInChI=1S/C22H23N3O3S/c1-2-28-21(26)16-6-8-18(9-7-16)23-22(27)25-13-4-12-24-11-3-5-19(24)20(25)17-10-14-29-15-17/h3,5-11,14-15,20H,2,4,12-13H2,1H3,(H,23,27)
InChIKeyVLKPMOXHTKKNFU-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.75
Rot. Bonds4

About ethyl 4-[(1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)amino]benzoate

ethyl 4-[(1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)amino]benzoate (PubChem CID 42742149) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is ethyl 4-[(1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)amino]benzoate
PubChem CID42742149
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Nameethyl 4-[(1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCCn3cccc3C2c2ccsc2)cc1
InChIInChI=1S/C22H23N3O3S/c1-2-28-21(26)16-6-8-18(9-7-16)23-22(27)25-13-4-12-24-11-3-5-19(24)20(25)17-10-14-29-15-17/h3,5-11,14-15,20H,2,4,12-13H2,1H3,(H,23,27)
InChIKeyVLKPMOXHTKKNFU-UHFFFAOYSA-N
XLogP4.75
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]amino]benzoate
CID 42741054
N-(2,4-dichlorophenyl)-1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 42742151
ethyl 4-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
CID 92724701
(1R)-N-(4-ethoxyphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7589895
(1R)-N-(4-ethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7387337
ethyl 4-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]benzoate
CID 92500022
N-(4-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 3258959
1-(4-ethoxyphenyl)-N-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 16810903
ethyl 4-[[(1S)-1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]benzoate
CID 92703552
(1R)-1-(4-tert-butylphenyl)-N-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 93115188
(1R)-N-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 8670302
N-(4-ethoxyphenyl)-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 43994615

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)amino]benzoate (CID 42742149) is ethyl 4-[(1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCCn3cccc3C2c2ccsc2)cc1.
What is the InChIKey of ethyl 4-[(1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)amino]benzoate?
The InChIKey is VLKPMOXHTKKNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-2-28-21(26)16-6-8-18(9-7-16)23-22(27)25-13-4-12-24-11-3-5-19(24)20(25)17-10-14-29-15-17/h3,5-11,14-15,20H,2,4,12-13H2,1H3,(H,23,27).
What are the key properties of ethyl 4-[(1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)amino]benzoate?
ethyl 4-[(1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)amino]benzoate has a molecular weight of 409.51 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)amino]benzoate is sourced from PubChem (CID 42742149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).