ethyl 3-(6-carbamoyl-4-chloro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate

C20H14Cl2FN3O4S — CID 155577468

IUPACethyl 3-(6-carbamoyl-4-chloro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(F)ccc(Cl)c2c1-c1nc2c(Cl)cc(C(N)=O)c(OC)c2[nH]1
InChIInChI=1S/C20H14Cl2FN3O4S/c1-3-30-20(28)17-12(11-8(21)4-5-10(23)16(11)31-17)19-25-13-9(22)6-7(18(24)27)15(29-2)14(13)26-19/h4-6H,3H2,1-2H3,(H2,24,27)(H,25,26)
InChIKeyPJAFURXQPKBRMB-UHFFFAOYSA-N
MW482.32 g/mol
LogP5.17
Rot. Bonds5

About ethyl 3-(6-carbamoyl-4-chloro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate

ethyl 3-(6-carbamoyl-4-chloro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 155577468) has the molecular formula C20H14Cl2FN3O4S and a molecular weight of 482.32 g/mol. Its IUPAC name is ethyl 3-(6-carbamoyl-4-chloro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(6-carbamoyl-4-chloro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate
PubChem CID155577468
Molecular FormulaC20H14Cl2FN3O4S
Molecular Weight482.32 g/mol
Exact Mass481.01
IUPAC Nameethyl 3-(6-carbamoyl-4-chloro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(F)ccc(Cl)c2c1-c1nc2c(Cl)cc(C(N)=O)c(OC)c2[nH]1
InChIInChI=1S/C20H14Cl2FN3O4S/c1-3-30-20(28)17-12(11-8(21)4-5-10(23)16(11)31-17)19-25-13-9(22)6-7(18(24)27)15(29-2)14(13)26-19/h4-6H,3H2,1-2H3,(H2,24,27)(H,25,26)
InChIKeyPJAFURXQPKBRMB-UHFFFAOYSA-N
XLogP5.17
TPSA107.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.32
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-carbamoyl-4-chloro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-(6-carbamoyl-4-chloro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate (CID 155577468) is ethyl 3-(6-carbamoyl-4-chloro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-(6-carbamoyl-4-chloro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-(6-carbamoyl-4-chloro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2c(F)ccc(Cl)c2c1-c1nc2c(Cl)cc(C(N)=O)c(OC)c2[nH]1.
What is the InChIKey of ethyl 3-(6-carbamoyl-4-chloro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is PJAFURXQPKBRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2FN3O4S/c1-3-30-20(28)17-12(11-8(21)4-5-10(23)16(11)31-17)19-25-13-9(22)6-7(18(24)27)15(29-2)14(13)26-19/h4-6H,3H2,1-2H3,(H2,24,27)(H,25,26).
What are the key properties of ethyl 3-(6-carbamoyl-4-chloro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate?
ethyl 3-(6-carbamoyl-4-chloro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 482.32 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-carbamoyl-4-chloro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 155577468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).