2-[2-[4-(hydroxymethyl)phenyl]ethynylamino]propan-2-yl 2-[(5-ethyl-6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate

C24H27N3O3S — CID 91227401

IUPAC2-[2-[4-(hydroxymethyl)phenyl]ethynylamino]propan-2-yl 2-[(5-ethyl-6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate
SMILESCCc1cc2nc(SCC(=O)OC(C)(C)NC#Cc3ccc(CO)cc3)[nH]c2cc1C
InChIInChI=1S/C24H27N3O3S/c1-5-19-13-21-20(12-16(19)2)26-23(27-21)31-15-22(29)30-24(3,4)25-11-10-17-6-8-18(14-28)9-7-17/h6-9,12-13,25,28H,5,14-15H2,1-4H3,(H,26,27)
InChIKeyKKRJRPAIHGXNSU-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.90
Rot. Bonds7

About 2-[2-[4-(hydroxymethyl)phenyl]ethynylamino]propan-2-yl 2-[(5-ethyl-6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate

2-[2-[4-(hydroxymethyl)phenyl]ethynylamino]propan-2-yl 2-[(5-ethyl-6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate (PubChem CID 91227401) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[2-[4-(hydroxymethyl)phenyl]ethynylamino]propan-2-yl 2-[(5-ethyl-6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Name2-[2-[4-(hydroxymethyl)phenyl]ethynylamino]propan-2-yl 2-[(5-ethyl-6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate
PubChem CID91227401
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name2-[2-[4-(hydroxymethyl)phenyl]ethynylamino]propan-2-yl 2-[(5-ethyl-6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate
SMILESCCc1cc2nc(SCC(=O)OC(C)(C)NC#Cc3ccc(CO)cc3)[nH]c2cc1C
InChIInChI=1S/C24H27N3O3S/c1-5-19-13-21-20(12-16(19)2)26-23(27-21)31-15-22(29)30-24(3,4)25-11-10-17-6-8-18(14-28)9-7-17/h6-9,12-13,25,28H,5,14-15H2,1-4H3,(H,26,27)
InChIKeyKKRJRPAIHGXNSU-UHFFFAOYSA-N
XLogP3.90
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-[4-(hydroxymethyl)phenyl]ethynylamino]propan-2-yl 2-[(5-ethyl-6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate with MolForge

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Related Compounds

butyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetate
CID 2311538
methyl 2-(2-ethylsulfanyl-3H-benzimidazol-5-yl)acetate
CID 135263173
2-[[5-chloro-6-[2-[4-(2-oxopropyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid
CID 58387115
2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 45035283
1-(4-chlorophenyl)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 854784
2-[[5-chloro-6-[2-(4-methoxyphenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid
CID 67339140
2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-ethylpent-1-yn-3-yl)acetamide
CID 18201005
2,2-dimethyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]propanamide
CID 2443532
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
N-[(2S)-butan-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2522885
N-[(2R)-butan-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2522881
2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanyl]acetic acid
CID 5220208

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(hydroxymethyl)phenyl]ethynylamino]propan-2-yl 2-[(5-ethyl-6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate?
The IUPAC name of 2-[2-[4-(hydroxymethyl)phenyl]ethynylamino]propan-2-yl 2-[(5-ethyl-6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate (CID 91227401) is 2-[2-[4-(hydroxymethyl)phenyl]ethynylamino]propan-2-yl 2-[(5-ethyl-6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for 2-[2-[4-(hydroxymethyl)phenyl]ethynylamino]propan-2-yl 2-[(5-ethyl-6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate?
The canonical SMILES for 2-[2-[4-(hydroxymethyl)phenyl]ethynylamino]propan-2-yl 2-[(5-ethyl-6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate is CCc1cc2nc(SCC(=O)OC(C)(C)NC#Cc3ccc(CO)cc3)[nH]c2cc1C.
What is the InChIKey of 2-[2-[4-(hydroxymethyl)phenyl]ethynylamino]propan-2-yl 2-[(5-ethyl-6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate?
The InChIKey is KKRJRPAIHGXNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-5-19-13-21-20(12-16(19)2)26-23(27-21)31-15-22(29)30-24(3,4)25-11-10-17-6-8-18(14-28)9-7-17/h6-9,12-13,25,28H,5,14-15H2,1-4H3,(H,26,27).
What are the key properties of 2-[2-[4-(hydroxymethyl)phenyl]ethynylamino]propan-2-yl 2-[(5-ethyl-6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate?
2-[2-[4-(hydroxymethyl)phenyl]ethynylamino]propan-2-yl 2-[(5-ethyl-6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate has a molecular weight of 437.57 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(hydroxymethyl)phenyl]ethynylamino]propan-2-yl 2-[(5-ethyl-6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 91227401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).