2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenyl-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide

C28H22F3N5OS — CID 23646259

IUPAC2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenyl-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide
SMILES[H]/N=C(\N)c1ccc2scc(C(Cc3ccccc3)C(=O)Nc3ccc(-n4ccc(C(F)(F)F)n4)cc3)c2c1
InChIInChI=1S/C28H22F3N5OS/c29-28(30,31)25-12-13-36(35-25)20-9-7-19(8-10-20)34-27(37)22(14-17-4-2-1-3-5-17)23-16-38-24-11-6-18(26(32)33)15-21(23)24/h1-13,15-16,22H,14H2,(H3,32,33)(H,34,37)
InChIKeyXMUNTFWDTAXUMK-UHFFFAOYSA-N
MW533.58 g/mol
LogP6.35
Rot. Bonds7

About 2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenyl-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide

2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenyl-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide (PubChem CID 23646259) has the molecular formula C28H22F3N5OS and a molecular weight of 533.58 g/mol. Its IUPAC name is 2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenyl-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide.

Molecular Properties

Compound Name2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenyl-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide
PubChem CID23646259
Molecular FormulaC28H22F3N5OS
Molecular Weight533.58 g/mol
Exact Mass533.15
IUPAC Name2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenyl-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide
SMILES[H]/N=C(\N)c1ccc2scc(C(Cc3ccccc3)C(=O)Nc3ccc(-n4ccc(C(F)(F)F)n4)cc3)c2c1
InChIInChI=1S/C28H22F3N5OS/c29-28(30,31)25-12-13-36(35-25)20-9-7-19(8-10-20)34-27(37)22(14-17-4-2-1-3-5-17)23-16-38-24-11-6-18(26(32)33)15-21(23)24/h1-13,15-16,22H,14H2,(H3,32,33)(H,34,37)
InChIKeyXMUNTFWDTAXUMK-UHFFFAOYSA-N
XLogP6.35
TPSA96.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenyl-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide?
The IUPAC name of 2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenyl-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide (CID 23646259) is 2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenyl-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide.
What is the SMILES notation for 2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenyl-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide?
The canonical SMILES for 2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenyl-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide is [H]/N=C(\N)c1ccc2scc(C(Cc3ccccc3)C(=O)Nc3ccc(-n4ccc(C(F)(F)F)n4)cc3)c2c1.
What is the InChIKey of 2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenyl-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide?
The InChIKey is XMUNTFWDTAXUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5OS/c29-28(30,31)25-12-13-36(35-25)20-9-7-19(8-10-20)34-27(37)22(14-17-4-2-1-3-5-17)23-16-38-24-11-6-18(26(32)33)15-21(23)24/h1-13,15-16,22H,14H2,(H3,32,33)(H,34,37).
What are the key properties of 2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenyl-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide?
2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenyl-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide has a molecular weight of 533.58 g/mol, XLogP of 6.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenyl-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide is sourced from PubChem (CID 23646259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).