(E)-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid

C23H22F3N3O4S — CID 155833710

IUPAC(E)-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(/C=C/c1cccs1)N1Cc2cccn2CC(OCc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N3O2S.C2HF3O2/c25-21(8-7-20-6-3-11-27-20)24-13-18-5-2-10-23(18)14-19(15-24)26-16-17-4-1-9-22-12-17;3-2(4,5)1(6)7/h1-12,19H,13-16H2;(H,6,7)/b8-7+;
InChIKeyUJQKBLRNDKMGFO-USRGLUTNSA-N
MW493.51 g/mol
LogP4.22
Rot. Bonds5

About (E)-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid

(E)-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155833710) has the molecular formula C23H22F3N3O4S and a molecular weight of 493.51 g/mol. Its IUPAC name is (E)-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E)-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid
PubChem CID155833710
Molecular FormulaC23H22F3N3O4S
Molecular Weight493.51 g/mol
Exact Mass493.13
IUPAC Name(E)-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(/C=C/c1cccs1)N1Cc2cccn2CC(OCc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N3O2S.C2HF3O2/c25-21(8-7-20-6-3-11-27-20)24-13-18-5-2-10-23(18)14-19(15-24)26-16-17-4-1-9-22-12-17;3-2(4,5)1(6)7/h1-12,19H,13-16H2;(H,6,7)/b8-7+;
InChIKeyUJQKBLRNDKMGFO-USRGLUTNSA-N
XLogP4.22
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (E)-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid (CID 155833710) is (E)-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E)-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E)-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid is O=C(/C=C/c1cccs1)N1Cc2cccn2CC(OCc2cccnc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (E)-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is UJQKBLRNDKMGFO-USRGLUTNSA-N. The full InChI is InChI=1S/C21H21N3O2S.C2HF3O2/c25-21(8-7-20-6-3-11-27-20)24-13-18-5-2-10-23(18)14-19(15-24)26-16-17-4-1-9-22-12-17;3-2(4,5)1(6)7/h1-12,19H,13-16H2;(H,6,7)/b8-7+;.
What are the key properties of (E)-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid?
(E)-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 493.51 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).