4-[3-[2-methyl-4-[[N'-(3-phenylpropyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)

C33H33F6N5O6S3 — CID 10395574

IUPAC4-[3-[2-methyl-4-[[N'-(3-phenylpropyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccc(N/C(N)=N/CCCc4ccccc4)cc3C)c2)c(SC)s1
InChIInChI=1S/C29H31N5O2S3.2C2HF3O2/c1-19-16-22(34-29(32)33-15-7-10-20-8-4-3-5-9-20)13-14-24(19)21-11-6-12-23(17-21)39(35,36)26-18-25(27(30)31)38-28(26)37-2;2*3-2(4,5)1(6)7/h3-6,8-9,11-14,16-18H,7,10,15H2,1-2H3,(H3,30,31)(H3,32,33,34);2*(H,6,7)
InChIKeyULTLMBJOYDIJFK-UHFFFAOYSA-N
MW805.84 g/mol
LogP7.19
Rot. Bonds10

About 4-[3-[2-methyl-4-[[N'-(3-phenylpropyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)

4-[3-[2-methyl-4-[[N'-(3-phenylpropyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 10395574) has the molecular formula C33H33F6N5O6S3 and a molecular weight of 805.84 g/mol. Its IUPAC name is 4-[3-[2-methyl-4-[[N'-(3-phenylpropyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[3-[2-methyl-4-[[N'-(3-phenylpropyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID10395574
Molecular FormulaC33H33F6N5O6S3
Molecular Weight805.84 g/mol
Exact Mass805.15
IUPAC Name4-[3-[2-methyl-4-[[N'-(3-phenylpropyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccc(N/C(N)=N/CCCc4ccccc4)cc3C)c2)c(SC)s1
InChIInChI=1S/C29H31N5O2S3.2C2HF3O2/c1-19-16-22(34-29(32)33-15-7-10-20-8-4-3-5-9-20)13-14-24(19)21-11-6-12-23(17-21)39(35,36)26-18-25(27(30)31)38-28(26)37-2;2*3-2(4,5)1(6)7/h3-6,8-9,11-14,16-18H,7,10,15H2,1-2H3,(H3,30,31)(H3,32,33,34);2*(H,6,7)
InChIKeyULTLMBJOYDIJFK-UHFFFAOYSA-N
XLogP7.19
TPSA209.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.84
LogP ≤ 57.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[3-[2-methyl-4-[[N'-(3-phenylpropyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[3-[2-methyl-4-[[N'-(3-phenylpropyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) (CID 10395574) is 4-[3-[2-methyl-4-[[N'-(3-phenylpropyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[3-[2-methyl-4-[[N'-(3-phenylpropyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[3-[2-methyl-4-[[N'-(3-phenylpropyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccc(N/C(N)=N/CCCc4ccccc4)cc3C)c2)c(SC)s1.
What is the InChIKey of 4-[3-[2-methyl-4-[[N'-(3-phenylpropyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ULTLMBJOYDIJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2S3.2C2HF3O2/c1-19-16-22(34-29(32)33-15-7-10-20-8-4-3-5-9-20)13-14-24(19)21-11-6-12-23(17-21)39(35,36)26-18-25(27(30)31)38-28(26)37-2;2*3-2(4,5)1(6)7/h3-6,8-9,11-14,16-18H,7,10,15H2,1-2H3,(H3,30,31)(H3,32,33,34);2*(H,6,7).
What are the key properties of 4-[3-[2-methyl-4-[[N'-(3-phenylpropyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?
4-[3-[2-methyl-4-[[N'-(3-phenylpropyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 805.84 g/mol, XLogP of 7.19, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-methyl-4-[[N'-(3-phenylpropyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10395574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).