N-[[4-[[2-(1-ethylimidazol-2-yl)-1-benzothiophen-7-yl]oxy]-3-fluorophenyl]carbamothioyl]-2-phenylacetamide

C28H23FN4O2S2 — CID 56661813

IUPACN-[[4-[[2-(1-ethylimidazol-2-yl)-1-benzothiophen-7-yl]oxy]-3-fluorophenyl]carbamothioyl]-2-phenylacetamide
SMILESCCn1ccnc1-c1cc2cccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C28H23FN4O2S2/c1-2-33-14-13-30-27(33)24-16-19-9-6-10-23(26(19)37-24)35-22-12-11-20(17-21(22)29)31-28(36)32-25(34)15-18-7-4-3-5-8-18/h3-14,16-17H,2,15H2,1H3,(H2,31,32,34,36)
InChIKeyCDITZUQDSWORFB-UHFFFAOYSA-N
MW530.65 g/mol
LogP6.77
Rot. Bonds7

About N-[[4-[[2-(1-ethylimidazol-2-yl)-1-benzothiophen-7-yl]oxy]-3-fluorophenyl]carbamothioyl]-2-phenylacetamide

N-[[4-[[2-(1-ethylimidazol-2-yl)-1-benzothiophen-7-yl]oxy]-3-fluorophenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 56661813) has the molecular formula C28H23FN4O2S2 and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[[4-[[2-(1-ethylimidazol-2-yl)-1-benzothiophen-7-yl]oxy]-3-fluorophenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[4-[[2-(1-ethylimidazol-2-yl)-1-benzothiophen-7-yl]oxy]-3-fluorophenyl]carbamothioyl]-2-phenylacetamide
PubChem CID56661813
Molecular FormulaC28H23FN4O2S2
Molecular Weight530.65 g/mol
Exact Mass530.12
IUPAC NameN-[[4-[[2-(1-ethylimidazol-2-yl)-1-benzothiophen-7-yl]oxy]-3-fluorophenyl]carbamothioyl]-2-phenylacetamide
SMILESCCn1ccnc1-c1cc2cccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C28H23FN4O2S2/c1-2-33-14-13-30-27(33)24-16-19-9-6-10-23(26(19)37-24)35-22-12-11-20(17-21(22)29)31-28(36)32-25(34)15-18-7-4-3-5-8-18/h3-14,16-17H,2,15H2,1H3,(H2,31,32,34,36)
InChIKeyCDITZUQDSWORFB-UHFFFAOYSA-N
XLogP6.77
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[2-(1-ethylimidazol-2-yl)-1-benzothiophen-7-yl]oxy]-3-fluorophenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[4-[[2-(1-ethylimidazol-2-yl)-1-benzothiophen-7-yl]oxy]-3-fluorophenyl]carbamothioyl]-2-phenylacetamide (CID 56661813) is N-[[4-[[2-(1-ethylimidazol-2-yl)-1-benzothiophen-7-yl]oxy]-3-fluorophenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[4-[[2-(1-ethylimidazol-2-yl)-1-benzothiophen-7-yl]oxy]-3-fluorophenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[4-[[2-(1-ethylimidazol-2-yl)-1-benzothiophen-7-yl]oxy]-3-fluorophenyl]carbamothioyl]-2-phenylacetamide is CCn1ccnc1-c1cc2cccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1.
What is the InChIKey of N-[[4-[[2-(1-ethylimidazol-2-yl)-1-benzothiophen-7-yl]oxy]-3-fluorophenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is CDITZUQDSWORFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O2S2/c1-2-33-14-13-30-27(33)24-16-19-9-6-10-23(26(19)37-24)35-22-12-11-20(17-21(22)29)31-28(36)32-25(34)15-18-7-4-3-5-8-18/h3-14,16-17H,2,15H2,1H3,(H2,31,32,34,36).
What are the key properties of N-[[4-[[2-(1-ethylimidazol-2-yl)-1-benzothiophen-7-yl]oxy]-3-fluorophenyl]carbamothioyl]-2-phenylacetamide?
N-[[4-[[2-(1-ethylimidazol-2-yl)-1-benzothiophen-7-yl]oxy]-3-fluorophenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 530.65 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[2-(1-ethylimidazol-2-yl)-1-benzothiophen-7-yl]oxy]-3-fluorophenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 56661813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).