methyl 3-(3-carbamimidoylphenyl)-2-[1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid

C26H25ClF3N3O5S — CID 69253964

IUPACmethyl 3-(3-carbamimidoylphenyl)-2-[1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CC(C(=O)OC)C2CCCN2C(=O)c2cc3ccc(Cl)cc3s2)c1
InChIInChI=1S/C24H24ClN3O3S.C2HF3O2/c1-31-24(30)18(11-14-4-2-5-16(10-14)22(26)27)19-6-3-9-28(19)23(29)21-12-15-7-8-17(25)13-20(15)32-21;3-2(4,5)1(6)7/h2,4-5,7-8,10,12-13,18-19H,3,6,9,11H2,1H3,(H3,26,27);(H,6,7)
InChIKeyMZILVSDVAQGCQB-UHFFFAOYSA-N
MW584.02 g/mol
LogP5.11
Rot. Bonds6

About methyl 3-(3-carbamimidoylphenyl)-2-[1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid

methyl 3-(3-carbamimidoylphenyl)-2-[1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 69253964) has the molecular formula C26H25ClF3N3O5S and a molecular weight of 584.02 g/mol. Its IUPAC name is methyl 3-(3-carbamimidoylphenyl)-2-[1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 3-(3-carbamimidoylphenyl)-2-[1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid
PubChem CID69253964
Molecular FormulaC26H25ClF3N3O5S
Molecular Weight584.02 g/mol
Exact Mass583.12
IUPAC Namemethyl 3-(3-carbamimidoylphenyl)-2-[1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CC(C(=O)OC)C2CCCN2C(=O)c2cc3ccc(Cl)cc3s2)c1
InChIInChI=1S/C24H24ClN3O3S.C2HF3O2/c1-31-24(30)18(11-14-4-2-5-16(10-14)22(26)27)19-6-3-9-28(19)23(29)21-12-15-7-8-17(25)13-20(15)32-21;3-2(4,5)1(6)7/h2,4-5,7-8,10,12-13,18-19H,3,6,9,11H2,1H3,(H3,26,27);(H,6,7)
InChIKeyMZILVSDVAQGCQB-UHFFFAOYSA-N
XLogP5.11
TPSA133.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.02
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-carbamimidoylphenyl)-2-[1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 3-(3-carbamimidoylphenyl)-2-[1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid (CID 69253964) is methyl 3-(3-carbamimidoylphenyl)-2-[1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 3-(3-carbamimidoylphenyl)-2-[1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 3-(3-carbamimidoylphenyl)-2-[1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CC(C(=O)OC)C2CCCN2C(=O)c2cc3ccc(Cl)cc3s2)c1.
What is the InChIKey of methyl 3-(3-carbamimidoylphenyl)-2-[1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is MZILVSDVAQGCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O3S.C2HF3O2/c1-31-24(30)18(11-14-4-2-5-16(10-14)22(26)27)19-6-3-9-28(19)23(29)21-12-15-7-8-17(25)13-20(15)32-21;3-2(4,5)1(6)7/h2,4-5,7-8,10,12-13,18-19H,3,6,9,11H2,1H3,(H3,26,27);(H,6,7).
What are the key properties of methyl 3-(3-carbamimidoylphenyl)-2-[1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid?
methyl 3-(3-carbamimidoylphenyl)-2-[1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 584.02 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-carbamimidoylphenyl)-2-[1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69253964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).