3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate

C36H24Cl2N6O6S2 — CID 167594613

IUPAC3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2ccc(C(N)=O)cc2[nH]1.NC(=O)c1ccc2nc(-c3c(C(=O)O)sc4cccc(Cl)c34)[nH]c2c1
InChIInChI=1S/C19H14ClN3O3S.C17H10ClN3O3S/c1-2-26-19(25)16-15(14-10(20)4-3-5-13(14)27-16)18-22-11-7-6-9(17(21)24)8-12(11)23-18;18-8-2-1-3-11-12(8)13(14(25-11)17(23)24)16-20-9-5-4-7(15(19)22)6-10(9)21-16/h3-8H,2H2,1H3,(H2,21,24)(H,22,23);1-6H,(H2,19,22)(H,20,21)(H,23,24)
InChIKeyIWSKKYZVVKSSFU-UHFFFAOYSA-N
MW771.66 g/mol
LogP8.27
Rot. Bonds7

About 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate

3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate (PubChem CID 167594613) has the molecular formula C36H24Cl2N6O6S2 and a molecular weight of 771.66 g/mol. Its IUPAC name is 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate
PubChem CID167594613
Molecular FormulaC36H24Cl2N6O6S2
Molecular Weight771.66 g/mol
Exact Mass770.06
IUPAC Name3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2ccc(C(N)=O)cc2[nH]1.NC(=O)c1ccc2nc(-c3c(C(=O)O)sc4cccc(Cl)c34)[nH]c2c1
InChIInChI=1S/C19H14ClN3O3S.C17H10ClN3O3S/c1-2-26-19(25)16-15(14-10(20)4-3-5-13(14)27-16)18-22-11-7-6-9(17(21)24)8-12(11)23-18;18-8-2-1-3-11-12(8)13(14(25-11)17(23)24)16-20-9-5-4-7(15(19)22)6-10(9)21-16/h3-8H,2H2,1H3,(H2,21,24)(H,22,23);1-6H,(H2,19,22)(H,20,21)(H,23,24)
InChIKeyIWSKKYZVVKSSFU-UHFFFAOYSA-N
XLogP8.27
TPSA207.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.66
LogP ≤ 58.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

US12384801, Example 2.1
CID 155577544
ethyl 3-(6-carbamoyl-4-fluoro-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate
CID 155577471
Ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate
CID 155577529
ethyl 3-[6-[amino(hydroxy)methyl]-4-fluoro-1H-benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate
CID 156032091
3-[5-Carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid
CID 166050446
Ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethyl-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate
CID 166050451
US12384801, Example A1
CID 155577493
US12384801, Example 15.1
CID 155577516
US12384801, Example 1.1
CID 155577539
US12384801, Example 9
CID 155577559
US12384801, Example 3
CID 155577565
US12384801, Example 4.1
CID 155577566

Frequently Asked Questions

What is the IUPAC name of 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate (CID 167594613) is 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2ccc(C(N)=O)cc2[nH]1.NC(=O)c1ccc2nc(-c3c(C(=O)O)sc4cccc(Cl)c34)[nH]c2c1.
What is the InChIKey of 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is IWSKKYZVVKSSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O3S.C17H10ClN3O3S/c1-2-26-19(25)16-15(14-10(20)4-3-5-13(14)27-16)18-22-11-7-6-9(17(21)24)8-12(11)23-18;18-8-2-1-3-11-12(8)13(14(25-11)17(23)24)16-20-9-5-4-7(15(19)22)6-10(9)21-16/h3-8H,2H2,1H3,(H2,21,24)(H,22,23);1-6H,(H2,19,22)(H,20,21)(H,23,24).
What are the key properties of 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate?
3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 771.66 g/mol, XLogP of 8.27, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylic acid;ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 167594613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).