ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-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

C59H46Cl3N9O9S3 — CID 167557031

IUPACethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-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
SMILESCCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2cc(C(N)=O)ccc2n1C.CCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2ccc(C(N)=O)cc2[nH]1.CCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2ccc(C(N)=O)cc2n1C
InChIInChI=1S/2C20H16ClN3O3S.C19H14ClN3O3S/c1-3-27-20(26)17-16(15-11(21)5-4-6-14(15)28-17)19-23-12-9-10(18(22)25)7-8-13(12)24(19)2;1-3-27-20(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;1-2-26-19(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/h2*4-9H,3H2,1-2H3,(H2,22,25);3-8H,2H2,1H3,(H2,21,24)(H,22,23)
InChIKeyDDJRVWNCTSPFDH-UHFFFAOYSA-N
MW1227.63 g/mol
LogP13.14
Rot. Bonds12

About ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-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

ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-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 167557031) has the molecular formula C59H46Cl3N9O9S3 and a molecular weight of 1227.63 g/mol. Its IUPAC name is ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-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.

Molecular Properties

Compound Nameethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-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 CID167557031
Molecular FormulaC59H46Cl3N9O9S3
Molecular Weight1227.63 g/mol
Exact Mass1225.16
IUPAC Nameethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-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
SMILESCCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2cc(C(N)=O)ccc2n1C.CCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2ccc(C(N)=O)cc2[nH]1.CCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2ccc(C(N)=O)cc2n1C
InChIInChI=1S/2C20H16ClN3O3S.C19H14ClN3O3S/c1-3-27-20(26)17-16(15-11(21)5-4-6-14(15)28-17)19-23-12-9-10(18(22)25)7-8-13(12)24(19)2;1-3-27-20(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;1-2-26-19(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/h2*4-9H,3H2,1-2H3,(H2,22,25);3-8H,2H2,1H3,(H2,21,24)(H,22,23)
InChIKeyDDJRVWNCTSPFDH-UHFFFAOYSA-N
XLogP13.14
TPSA272.49 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001227.63
LogP ≤ 513.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-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 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-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-ethoxycarbonyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 155577533
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 1.1
CID 155577539
US12384801, Example 3
CID 155577565
US12384801, Example 4.1
CID 155577566
US12384801, Example 4.2
CID 177691959
Ethyl 3-(6-carbamoyl-1-methylbenzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate
CID 155577447

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-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?
The IUPAC name of ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-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 (CID 167557031) is ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-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.
What is the SMILES notation for ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-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?
The canonical SMILES for ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-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 is CCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2cc(C(N)=O)ccc2n1C.CCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2ccc(C(N)=O)cc2[nH]1.CCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2ccc(C(N)=O)cc2n1C.
What is the InChIKey of ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-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?
The InChIKey is DDJRVWNCTSPFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H16ClN3O3S.C19H14ClN3O3S/c1-3-27-20(26)17-16(15-11(21)5-4-6-14(15)28-17)19-23-12-9-10(18(22)25)7-8-13(12)24(19)2;1-3-27-20(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;1-2-26-19(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/h2*4-9H,3H2,1-2H3,(H2,22,25);3-8H,2H2,1H3,(H2,21,24)(H,22,23).
What are the key properties of ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-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?
ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-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 1227.63 g/mol, XLogP of 13.14, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-carbamoyl-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate;ethyl 3-(5-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 is sourced from PubChem (CID 167557031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).