ethyl 3-[1-[2-[2-(2-acetyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate

C41H32F2N6O7S2 — CID 167682820

IUPACethyl 3-[1-[2-[2-(2-acetyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(F)ccc(OC)c2c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C(C)=O)sc3c(F)ccc(OC)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C41H32F2N6O7S2/c1-5-56-41(53)36-32(30-28(55-4)13-9-22(43)35(30)58-36)40-47-24-17-20(38(45)52)7-11-26(24)49(40)15-14-48-25-10-6-19(37(44)51)16-23(25)46-39(48)31-29-27(54-3)12-8-21(42)34(29)57-33(31)18(2)50/h6-13,16-17H,5,14-15H2,1-4H3,(H2,44,51)(H2,45,52)
InChIKeySRCORQKRVWJFGP-UHFFFAOYSA-N
MW822.87 g/mol
LogP7.72
Rot. Bonds12

About ethyl 3-[1-[2-[2-(2-acetyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate

ethyl 3-[1-[2-[2-(2-acetyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 167682820) has the molecular formula C41H32F2N6O7S2 and a molecular weight of 822.87 g/mol. Its IUPAC name is ethyl 3-[1-[2-[2-(2-acetyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[1-[2-[2-(2-acetyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate
PubChem CID167682820
Molecular FormulaC41H32F2N6O7S2
Molecular Weight822.87 g/mol
Exact Mass822.17
IUPAC Nameethyl 3-[1-[2-[2-(2-acetyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(F)ccc(OC)c2c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C(C)=O)sc3c(F)ccc(OC)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C41H32F2N6O7S2/c1-5-56-41(53)36-32(30-28(55-4)13-9-22(43)35(30)58-36)40-47-24-17-20(38(45)52)7-11-26(24)49(40)15-14-48-25-10-6-19(37(44)51)16-23(25)46-39(48)31-29-27(54-3)12-8-21(42)34(29)57-33(31)18(2)50/h6-13,16-17H,5,14-15H2,1-4H3,(H2,44,51)(H2,45,52)
InChIKeySRCORQKRVWJFGP-UHFFFAOYSA-N
XLogP7.72
TPSA183.65 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.87
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze ethyl 3-[1-[2-[2-(2-acetyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

US12384801, Example 13.1
CID 155577573
1-Cyclohexyl-2-[4-[[5-(dimethylcarbamoyl)-2-(4-fluorophenyl)thiophen-3-yl]methoxy]-2-fluorophenyl]benzimidazole-5-carboxylic acid
CID 21943114
1-Cyclohexyl-2-[2-fluoro-4-[[2-(4-fluorophenyl)-5-(propan-2-ylcarbamoyl)thiophen-3-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 21943237
Ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate
CID 155577488
Ethyl 4-bromo-3-[1-[2-[2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate
CID 155577508
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
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
Ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-[ethoxy(hydroxy)methyl]-7-fluoro-4-methoxy-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate
CID 167247307
1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one;1-[2-(2-methoxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]phenyl]acetamide;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethylsulfanyl)phenyl]benzimidazol-5-yl]propan-1-one
CID 167624375
Ethyl 5-[[1-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-benzothiophene-2-carboxylate
CID 3012654
US12384801, Example 24
CID 155577576

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[2-[2-(2-acetyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[1-[2-[2-(2-acetyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate (CID 167682820) is ethyl 3-[1-[2-[2-(2-acetyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[1-[2-[2-(2-acetyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[1-[2-[2-(2-acetyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2c(F)ccc(OC)c2c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C(C)=O)sc3c(F)ccc(OC)c23)nc2cc(C(N)=O)ccc21.
What is the InChIKey of ethyl 3-[1-[2-[2-(2-acetyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is SRCORQKRVWJFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32F2N6O7S2/c1-5-56-41(53)36-32(30-28(55-4)13-9-22(43)35(30)58-36)40-47-24-17-20(38(45)52)7-11-26(24)49(40)15-14-48-25-10-6-19(37(44)51)16-23(25)46-39(48)31-29-27(54-3)12-8-21(42)34(29)57-33(31)18(2)50/h6-13,16-17H,5,14-15H2,1-4H3,(H2,44,51)(H2,45,52).
What are the key properties of ethyl 3-[1-[2-[2-(2-acetyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate?
ethyl 3-[1-[2-[2-(2-acetyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 822.87 g/mol, XLogP of 7.72, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[2-[2-(2-acetyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 167682820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).