7-hydroxy-N-[2-(4-methylanilino)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide

C21H20N4O2S — CID 67084259

IUPAC7-hydroxy-N-[2-(4-methylanilino)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide
SMILESCc1ccc(NCCNC(=O)c2ccc(O)c3[nH]c(-c4cccs4)nc23)cc1
InChIInChI=1S/C21H20N4O2S/c1-13-4-6-14(7-5-13)22-10-11-23-21(27)15-8-9-16(26)19-18(15)24-20(25-19)17-3-2-12-28-17/h2-9,12,22,26H,10-11H2,1H3,(H,23,27)(H,24,25)
InChIKeyITEAMRJCRBSPNM-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.15
Rot. Bonds6

About 7-hydroxy-N-[2-(4-methylanilino)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide

7-hydroxy-N-[2-(4-methylanilino)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide (PubChem CID 67084259) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 7-hydroxy-N-[2-(4-methylanilino)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name7-hydroxy-N-[2-(4-methylanilino)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide
PubChem CID67084259
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name7-hydroxy-N-[2-(4-methylanilino)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide
SMILESCc1ccc(NCCNC(=O)c2ccc(O)c3[nH]c(-c4cccs4)nc23)cc1
InChIInChI=1S/C21H20N4O2S/c1-13-4-6-14(7-5-13)22-10-11-23-21(27)15-8-9-16(26)19-18(15)24-20(25-19)17-3-2-12-28-17/h2-9,12,22,26H,10-11H2,1H3,(H,23,27)(H,24,25)
InChIKeyITEAMRJCRBSPNM-UHFFFAOYSA-N
XLogP4.15
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-N-[2-(4-methylanilino)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide?
The IUPAC name of 7-hydroxy-N-[2-(4-methylanilino)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide (CID 67084259) is 7-hydroxy-N-[2-(4-methylanilino)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 7-hydroxy-N-[2-(4-methylanilino)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 7-hydroxy-N-[2-(4-methylanilino)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide is Cc1ccc(NCCNC(=O)c2ccc(O)c3[nH]c(-c4cccs4)nc23)cc1.
What is the InChIKey of 7-hydroxy-N-[2-(4-methylanilino)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide?
The InChIKey is ITEAMRJCRBSPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-13-4-6-14(7-5-13)22-10-11-23-21(27)15-8-9-16(26)19-18(15)24-20(25-19)17-3-2-12-28-17/h2-9,12,22,26H,10-11H2,1H3,(H,23,27)(H,24,25).
What are the key properties of 7-hydroxy-N-[2-(4-methylanilino)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide?
7-hydroxy-N-[2-(4-methylanilino)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 4.15, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-N-[2-(4-methylanilino)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 67084259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).