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

C33H27N5OS — CID 23646246

IUPAC2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenyl-N-[4-(4-phenylimidazol-1-yl)phenyl]propanamide
SMILES[H]/N=C(\N)c1ccc2scc(C(Cc3ccccc3)C(=O)Nc3ccc(-n4cnc(-c5ccccc5)c4)cc3)c2c1
InChIInChI=1S/C33H27N5OS/c34-32(35)24-11-16-31-27(18-24)29(20-40-31)28(17-22-7-3-1-4-8-22)33(39)37-25-12-14-26(15-13-25)38-19-30(36-21-38)23-9-5-2-6-10-23/h1-16,18-21,28H,17H2,(H3,34,35)(H,37,39)
InChIKeySFQJXKKBEULZHT-UHFFFAOYSA-N
MW541.68 g/mol
LogP7.00
Rot. Bonds8

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

2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenyl-N-[4-(4-phenylimidazol-1-yl)phenyl]propanamide (PubChem CID 23646246) has the molecular formula C33H27N5OS and a molecular weight of 541.68 g/mol. Its IUPAC name is 2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenyl-N-[4-(4-phenylimidazol-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenyl-N-[4-(4-phenylimidazol-1-yl)phenyl]propanamide
PubChem CID23646246
Molecular FormulaC33H27N5OS
Molecular Weight541.68 g/mol
Exact Mass541.19
IUPAC Name2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenyl-N-[4-(4-phenylimidazol-1-yl)phenyl]propanamide
SMILES[H]/N=C(\N)c1ccc2scc(C(Cc3ccccc3)C(=O)Nc3ccc(-n4cnc(-c5ccccc5)c4)cc3)c2c1
InChIInChI=1S/C33H27N5OS/c34-32(35)24-11-16-31-27(18-24)29(20-40-31)28(17-22-7-3-1-4-8-22)33(39)37-25-12-14-26(15-13-25)38-19-30(36-21-38)23-9-5-2-6-10-23/h1-16,18-21,28H,17H2,(H3,34,35)(H,37,39)
InChIKeySFQJXKKBEULZHT-UHFFFAOYSA-N
XLogP7.00
TPSA96.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 57.00
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-(4-phenylimidazol-1-yl)phenyl]propanamide?
The IUPAC name of 2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenyl-N-[4-(4-phenylimidazol-1-yl)phenyl]propanamide (CID 23646246) is 2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenyl-N-[4-(4-phenylimidazol-1-yl)phenyl]propanamide.
What is the SMILES notation for 2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenyl-N-[4-(4-phenylimidazol-1-yl)phenyl]propanamide?
The canonical SMILES for 2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenyl-N-[4-(4-phenylimidazol-1-yl)phenyl]propanamide is [H]/N=C(\N)c1ccc2scc(C(Cc3ccccc3)C(=O)Nc3ccc(-n4cnc(-c5ccccc5)c4)cc3)c2c1.
What is the InChIKey of 2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenyl-N-[4-(4-phenylimidazol-1-yl)phenyl]propanamide?
The InChIKey is SFQJXKKBEULZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5OS/c34-32(35)24-11-16-31-27(18-24)29(20-40-31)28(17-22-7-3-1-4-8-22)33(39)37-25-12-14-26(15-13-25)38-19-30(36-21-38)23-9-5-2-6-10-23/h1-16,18-21,28H,17H2,(H3,34,35)(H,37,39).
What are the key properties of 2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenyl-N-[4-(4-phenylimidazol-1-yl)phenyl]propanamide?
2-(5-carbamimidoyl-1-benzothiophen-3-yl)-3-phenyl-N-[4-(4-phenylimidazol-1-yl)phenyl]propanamide has a molecular weight of 541.68 g/mol, XLogP of 7.00, 8 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-(4-phenylimidazol-1-yl)phenyl]propanamide is sourced from PubChem (CID 23646246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).