(3-chloro-1-benzothiophen-2-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate

C21H19ClN2O3S — CID 18207777

IUPAC(3-chloro-1-benzothiophen-2-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate
SMILESCCn1c(=O)n(CCC(=O)OCc2sc3ccccc3c2Cl)c2ccccc21
InChIInChI=1S/C21H19ClN2O3S/c1-2-23-15-8-4-5-9-16(15)24(21(23)26)12-11-19(25)27-13-18-20(22)14-7-3-6-10-17(14)28-18/h3-10H,2,11-13H2,1H3
InChIKeyRBHAHPXOIJCNIC-UHFFFAOYSA-N
MW414.91 g/mol
LogP4.82
Rot. Bonds6

About (3-chloro-1-benzothiophen-2-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate

(3-chloro-1-benzothiophen-2-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate (PubChem CID 18207777) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate
PubChem CID18207777
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name(3-chloro-1-benzothiophen-2-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate
SMILESCCn1c(=O)n(CCC(=O)OCc2sc3ccccc3c2Cl)c2ccccc21
InChIInChI=1S/C21H19ClN2O3S/c1-2-23-15-8-4-5-9-16(15)24(21(23)26)12-11-19(25)27-13-18-20(22)14-7-3-6-10-17(14)28-18/h3-10H,2,11-13H2,1H3
InChIKeyRBHAHPXOIJCNIC-UHFFFAOYSA-N
XLogP4.82
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate (CID 18207777) is (3-chloro-1-benzothiophen-2-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate is CCn1c(=O)n(CCC(=O)OCc2sc3ccccc3c2Cl)c2ccccc21.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate?
The InChIKey is RBHAHPXOIJCNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-2-23-15-8-4-5-9-16(15)24(21(23)26)12-11-19(25)27-13-18-20(22)14-7-3-6-10-17(14)28-18/h3-10H,2,11-13H2,1H3.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate?
(3-chloro-1-benzothiophen-2-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate has a molecular weight of 414.91 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate is sourced from PubChem (CID 18207777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).