ethyl 2,5-dimethyl-4-[2-(1-propylbenzimidazol-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate

C21H25N3O3S — CID 3415531

IUPACethyl 2,5-dimethyl-4-[2-(1-propylbenzimidazol-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate
SMILESCCCn1c(SCC(=O)c2c(C)[nH]c(C)c2C(=O)OCC)nc2ccccc21
InChIInChI=1S/C21H25N3O3S/c1-5-11-24-16-10-8-7-9-15(16)23-21(24)28-12-17(25)18-13(3)22-14(4)19(18)20(26)27-6-2/h7-10,22H,5-6,11-12H2,1-4H3
InChIKeyLGUTUJWXKUKBJB-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.54
Rot. Bonds8

About ethyl 2,5-dimethyl-4-[2-(1-propylbenzimidazol-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-[2-(1-propylbenzimidazol-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate (PubChem CID 3415531) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[2-(1-propylbenzimidazol-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[2-(1-propylbenzimidazol-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate
PubChem CID3415531
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Nameethyl 2,5-dimethyl-4-[2-(1-propylbenzimidazol-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate
SMILESCCCn1c(SCC(=O)c2c(C)[nH]c(C)c2C(=O)OCC)nc2ccccc21
InChIInChI=1S/C21H25N3O3S/c1-5-11-24-16-10-8-7-9-15(16)23-21(24)28-12-17(25)18-13(3)22-14(4)19(18)20(26)27-6-2/h7-10,22H,5-6,11-12H2,1-4H3
InChIKeyLGUTUJWXKUKBJB-UHFFFAOYSA-N
XLogP4.54
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[2-(1-propylbenzimidazol-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[2-(1-propylbenzimidazol-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate (CID 3415531) is ethyl 2,5-dimethyl-4-[2-(1-propylbenzimidazol-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[2-(1-propylbenzimidazol-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[2-(1-propylbenzimidazol-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate is CCCn1c(SCC(=O)c2c(C)[nH]c(C)c2C(=O)OCC)nc2ccccc21.
What is the InChIKey of ethyl 2,5-dimethyl-4-[2-(1-propylbenzimidazol-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is LGUTUJWXKUKBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-5-11-24-16-10-8-7-9-15(16)23-21(24)28-12-17(25)18-13(3)22-14(4)19(18)20(26)27-6-2/h7-10,22H,5-6,11-12H2,1-4H3.
What are the key properties of ethyl 2,5-dimethyl-4-[2-(1-propylbenzimidazol-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[2-(1-propylbenzimidazol-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 399.52 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[2-(1-propylbenzimidazol-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 3415531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).