methyl 2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]benzoyl]amino]-2-(4-hydroxyphenyl)acetate

C27H21N3O4S — CID 44523911

IUPACmethyl 2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]benzoyl]amino]-2-(4-hydroxyphenyl)acetate
SMILESCOC(=O)C(NC(=O)c1ccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)cc1)c1ccc(O)cc1
InChIInChI=1S/C27H21N3O4S/c1-34-27(33)24(17-10-12-19(31)13-11-17)30-26(32)18-8-6-16(7-9-18)22-14-15-23(35-22)25-28-20-4-2-3-5-21(20)29-25/h2-15,24,31H,1H3,(H,28,29)(H,30,32)
InChIKeyUSKIMIZNZQOIQG-UHFFFAOYSA-N
MW483.55 g/mol
LogP5.31
Rot. Bonds6

About methyl 2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]benzoyl]amino]-2-(4-hydroxyphenyl)acetate

methyl 2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]benzoyl]amino]-2-(4-hydroxyphenyl)acetate (PubChem CID 44523911) has the molecular formula C27H21N3O4S and a molecular weight of 483.55 g/mol. Its IUPAC name is methyl 2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]benzoyl]amino]-2-(4-hydroxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]benzoyl]amino]-2-(4-hydroxyphenyl)acetate
PubChem CID44523911
Molecular FormulaC27H21N3O4S
Molecular Weight483.55 g/mol
Exact Mass483.13
IUPAC Namemethyl 2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]benzoyl]amino]-2-(4-hydroxyphenyl)acetate
SMILESCOC(=O)C(NC(=O)c1ccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)cc1)c1ccc(O)cc1
InChIInChI=1S/C27H21N3O4S/c1-34-27(33)24(17-10-12-19(31)13-11-17)30-26(32)18-8-6-16(7-9-18)22-14-15-23(35-22)25-28-20-4-2-3-5-21(20)29-25/h2-15,24,31H,1H3,(H,28,29)(H,30,32)
InChIKeyUSKIMIZNZQOIQG-UHFFFAOYSA-N
XLogP5.31
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]benzoyl]amino]-2-(4-hydroxyphenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]benzoyl]amino]-2-(4-hydroxyphenyl)acetate?
The IUPAC name of methyl 2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]benzoyl]amino]-2-(4-hydroxyphenyl)acetate (CID 44523911) is methyl 2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]benzoyl]amino]-2-(4-hydroxyphenyl)acetate.
What is the SMILES notation for methyl 2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]benzoyl]amino]-2-(4-hydroxyphenyl)acetate?
The canonical SMILES for methyl 2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]benzoyl]amino]-2-(4-hydroxyphenyl)acetate is COC(=O)C(NC(=O)c1ccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)cc1)c1ccc(O)cc1.
What is the InChIKey of methyl 2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]benzoyl]amino]-2-(4-hydroxyphenyl)acetate?
The InChIKey is USKIMIZNZQOIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4S/c1-34-27(33)24(17-10-12-19(31)13-11-17)30-26(32)18-8-6-16(7-9-18)22-14-15-23(35-22)25-28-20-4-2-3-5-21(20)29-25/h2-15,24,31H,1H3,(H,28,29)(H,30,32).
What are the key properties of methyl 2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]benzoyl]amino]-2-(4-hydroxyphenyl)acetate?
methyl 2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]benzoyl]amino]-2-(4-hydroxyphenyl)acetate has a molecular weight of 483.55 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]benzoyl]amino]-2-(4-hydroxyphenyl)acetate is sourced from PubChem (CID 44523911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).