ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate

C20H16ClN3O3S — CID 155577447

IUPACethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2ccc(C(N)=O)cc2n1C
InChIInChI=1S/C20H16ClN3O3S/c1-3-27-20(26)17-16(15-11(21)5-4-6-14(15)28-17)19-23-12-8-7-10(18(22)25)9-13(12)24(19)2/h4-9H,3H2,1-2H3,(H2,22,25)
InChIKeySVOILEIYLWYXSM-UHFFFAOYSA-N
MW413.89 g/mol
LogP4.38
Rot. Bonds4

About ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate

ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate (PubChem CID 155577447) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.89 g/mol. Its IUPAC name is ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate
PubChem CID155577447
Molecular FormulaC20H16ClN3O3S
Molecular Weight413.89 g/mol
Exact Mass413.06
IUPAC Nameethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2ccc(C(N)=O)cc2n1C
InChIInChI=1S/C20H16ClN3O3S/c1-3-27-20(26)17-16(15-11(21)5-4-6-14(15)28-17)19-23-12-8-7-10(18(22)25)9-13(12)24(19)2/h4-9H,3H2,1-2H3,(H2,22,25)
InChIKeySVOILEIYLWYXSM-UHFFFAOYSA-N
XLogP4.38
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate (CID 155577447) is ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2ccc(C(N)=O)cc2n1C.
What is the InChIKey of ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is SVOILEIYLWYXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S/c1-3-27-20(26)17-16(15-11(21)5-4-6-14(15)28-17)19-23-12-8-7-10(18(22)25)9-13(12)24(19)2/h4-9H,3H2,1-2H3,(H2,22,25).
What are the key properties of ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate?
ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 413.89 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 155577447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).