ethyl 2-[(4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H29N3O3S — CID 50790261

IUPACethyl 2-[(4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)N2Cc3ccccc3-n3cccc3C2CC)sc2c1CCCC2
InChIInChI=1S/C26H29N3O3S/c1-3-19-21-13-9-15-28(21)20-12-7-5-10-17(20)16-29(19)26(31)27-24-23(25(30)32-4-2)18-11-6-8-14-22(18)33-24/h5,7,9-10,12-13,15,19H,3-4,6,8,11,14,16H2,1-2H3,(H,27,31)
InChIKeyDESYUWHPWBZHIL-UHFFFAOYSA-N
MW463.60 g/mol
LogP6.09
Rot. Bonds4

About ethyl 2-[(4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 50790261) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is ethyl 2-[(4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID50790261
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Nameethyl 2-[(4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)N2Cc3ccccc3-n3cccc3C2CC)sc2c1CCCC2
InChIInChI=1S/C26H29N3O3S/c1-3-19-21-13-9-15-28(21)20-12-7-5-10-17(20)16-29(19)26(31)27-24-23(25(30)32-4-2)18-11-6-8-14-22(18)33-24/h5,7,9-10,12-13,15,19H,3-4,6,8,11,14,16H2,1-2H3,(H,27,31)
InChIKeyDESYUWHPWBZHIL-UHFFFAOYSA-N
XLogP6.09
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 50790261) is ethyl 2-[(4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)N2Cc3ccccc3-n3cccc3C2CC)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DESYUWHPWBZHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-3-19-21-13-9-15-28(21)20-12-7-5-10-17(20)16-29(19)26(31)27-24-23(25(30)32-4-2)18-11-6-8-14-22(18)33-24/h5,7,9-10,12-13,15,19H,3-4,6,8,11,14,16H2,1-2H3,(H,27,31).
What are the key properties of ethyl 2-[(4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 463.60 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 50790261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).