tert-butyl 2-[5-(4-carbamoyl-1H-benzimidazol-2-yl)thiophen-2-yl]pyrrolidine-1-carboxylate

C21H24N4O3S — CID 66759375

IUPACtert-butyl 2-[5-(4-carbamoyl-1H-benzimidazol-2-yl)thiophen-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)s1
InChIInChI=1S/C21H24N4O3S/c1-21(2,3)28-20(27)25-11-5-8-14(25)15-9-10-16(29-15)19-23-13-7-4-6-12(18(22)26)17(13)24-19/h4,6-7,9-10,14H,5,8,11H2,1-3H3,(H2,22,26)(H,23,24)
InChIKeyOLDYMRAGQLJODI-UHFFFAOYSA-N
MW412.52 g/mol
LogP4.46
Rot. Bonds3

About tert-butyl 2-[5-(4-carbamoyl-1H-benzimidazol-2-yl)thiophen-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-(4-carbamoyl-1H-benzimidazol-2-yl)thiophen-2-yl]pyrrolidine-1-carboxylate (PubChem CID 66759375) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is tert-butyl 2-[5-(4-carbamoyl-1H-benzimidazol-2-yl)thiophen-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-(4-carbamoyl-1H-benzimidazol-2-yl)thiophen-2-yl]pyrrolidine-1-carboxylate
PubChem CID66759375
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Nametert-butyl 2-[5-(4-carbamoyl-1H-benzimidazol-2-yl)thiophen-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)s1
InChIInChI=1S/C21H24N4O3S/c1-21(2,3)28-20(27)25-11-5-8-14(25)15-9-10-16(29-15)19-23-13-7-4-6-12(18(22)26)17(13)24-19/h4,6-7,9-10,14H,5,8,11H2,1-3H3,(H2,22,26)(H,23,24)
InChIKeyOLDYMRAGQLJODI-UHFFFAOYSA-N
XLogP4.46
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(4-carbamoyl-1H-benzimidazol-2-yl)thiophen-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-(4-carbamoyl-1H-benzimidazol-2-yl)thiophen-2-yl]pyrrolidine-1-carboxylate (CID 66759375) is tert-butyl 2-[5-(4-carbamoyl-1H-benzimidazol-2-yl)thiophen-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-(4-carbamoyl-1H-benzimidazol-2-yl)thiophen-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-(4-carbamoyl-1H-benzimidazol-2-yl)thiophen-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)s1.
What is the InChIKey of tert-butyl 2-[5-(4-carbamoyl-1H-benzimidazol-2-yl)thiophen-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is OLDYMRAGQLJODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-21(2,3)28-20(27)25-11-5-8-14(25)15-9-10-16(29-15)19-23-13-7-4-6-12(18(22)26)17(13)24-19/h4,6-7,9-10,14H,5,8,11H2,1-3H3,(H2,22,26)(H,23,24).
What are the key properties of tert-butyl 2-[5-(4-carbamoyl-1H-benzimidazol-2-yl)thiophen-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[5-(4-carbamoyl-1H-benzimidazol-2-yl)thiophen-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 412.52 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(4-carbamoyl-1H-benzimidazol-2-yl)thiophen-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66759375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).