ethyl 4-cyclopropyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]thiophene-3-carboxylate

C21H23N3O3S2 — CID 52526736

IUPACethyl 4-cyclopropyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)Cn1c(CSC)nc2ccccc21
InChIInChI=1S/C21H23N3O3S2/c1-3-27-21(26)19-14(13-8-9-13)11-29-20(19)23-18(25)10-24-16-7-5-4-6-15(16)22-17(24)12-28-2/h4-7,11,13H,3,8-10,12H2,1-2H3,(H,23,25)
InChIKeyABDBPQZVXCRTIH-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.65
Rot. Bonds8

About ethyl 4-cyclopropyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]thiophene-3-carboxylate

ethyl 4-cyclopropyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 52526736) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID52526736
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Nameethyl 4-cyclopropyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)Cn1c(CSC)nc2ccccc21
InChIInChI=1S/C21H23N3O3S2/c1-3-27-21(26)19-14(13-8-9-13)11-29-20(19)23-18(25)10-24-16-7-5-4-6-15(16)22-17(24)12-28-2/h4-7,11,13H,3,8-10,12H2,1-2H3,(H,23,25)
InChIKeyABDBPQZVXCRTIH-UHFFFAOYSA-N
XLogP4.65
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-cyclopropyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiophene-3-carboxylate
CID 27687072
ethyl 4-cyclopropyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 8901519
methyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55538461
ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 2432665
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 47016427
methyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate
CID 55806037
ethyl 4-cyclopropyl-2-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]thiophene-3-carboxylate
CID 8898976
ethyl 4-cyclopropyl-2-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 55849862
ethyl 1-[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8931147
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 24514134
ethyl 4-cyclopropyl-2-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]thiophene-3-carboxylate
CID 55845490
N-(3-ethoxypropyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 51253387

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]thiophene-3-carboxylate (CID 52526736) is ethyl 4-cyclopropyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=O)Cn1c(CSC)nc2ccccc21.
What is the InChIKey of ethyl 4-cyclopropyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is ABDBPQZVXCRTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-3-27-21(26)19-14(13-8-9-13)11-29-20(19)23-18(25)10-24-16-7-5-4-6-15(16)22-17(24)12-28-2/h4-7,11,13H,3,8-10,12H2,1-2H3,(H,23,25).
What are the key properties of ethyl 4-cyclopropyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]thiophene-3-carboxylate?
ethyl 4-cyclopropyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 429.57 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 52526736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).