1-[2-[5-carbamoyl-2-[4-[(E)-1-chloroprop-1-enyl]-5-ethyl-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide

C37H32Cl2N6O2S2 — CID 155577562

IUPAC1-[2-[5-carbamoyl-2-[4-[(E)-1-chloroprop-1-enyl]-5-ethyl-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide
SMILESC/C=C(/Cl)c1c(CC)sc(C)c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C)sc3cccc(Cl)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C37H32Cl2N6O2S2/c1-5-22(38)32-28(6-2)48-18(3)30(32)36-42-24-16-20(34(40)46)10-12-26(24)44(36)14-15-45-27-13-11-21(35(41)47)17-25(27)43-37(45)31-19(4)49-29-9-7-8-23(39)33(29)31/h5,7-13,16-17H,6,14-15H2,1-4H3,(H2,40,46)(H2,41,47)/b22-5+
InChIKeySLZOOJHHUSROLF-RREIPUBJSA-N
MW727.74 g/mol
LogP9.33
Rot. Bonds9

About 1-[2-[5-carbamoyl-2-[4-[(E)-1-chloroprop-1-enyl]-5-ethyl-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide

1-[2-[5-carbamoyl-2-[4-[(E)-1-chloroprop-1-enyl]-5-ethyl-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide (PubChem CID 155577562) has the molecular formula C37H32Cl2N6O2S2 and a molecular weight of 727.74 g/mol. Its IUPAC name is 1-[2-[5-carbamoyl-2-[4-[(E)-1-chloroprop-1-enyl]-5-ethyl-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-[5-carbamoyl-2-[4-[(E)-1-chloroprop-1-enyl]-5-ethyl-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide
PubChem CID155577562
Molecular FormulaC37H32Cl2N6O2S2
Molecular Weight727.74 g/mol
Exact Mass726.14
IUPAC Name1-[2-[5-carbamoyl-2-[4-[(E)-1-chloroprop-1-enyl]-5-ethyl-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide
SMILESC/C=C(/Cl)c1c(CC)sc(C)c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C)sc3cccc(Cl)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C37H32Cl2N6O2S2/c1-5-22(38)32-28(6-2)48-18(3)30(32)36-42-24-16-20(34(40)46)10-12-26(24)44(36)14-15-45-27-13-11-21(35(41)47)17-25(27)43-37(45)31-19(4)49-29-9-7-8-23(39)33(29)31/h5,7-13,16-17H,6,14-15H2,1-4H3,(H2,40,46)(H2,41,47)/b22-5+
InChIKeySLZOOJHHUSROLF-RREIPUBJSA-N
XLogP9.33
TPSA121.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.74
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-[5-carbamoyl-2-[4-[(E)-1-chloroprop-1-enyl]-5-ethyl-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-carbamoyl-2-[4-[(E)-1-chloroprop-1-enyl]-5-ethyl-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[2-[5-carbamoyl-2-[4-[(E)-1-chloroprop-1-enyl]-5-ethyl-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide (CID 155577562) is 1-[2-[5-carbamoyl-2-[4-[(E)-1-chloroprop-1-enyl]-5-ethyl-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[2-[5-carbamoyl-2-[4-[(E)-1-chloroprop-1-enyl]-5-ethyl-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[2-[5-carbamoyl-2-[4-[(E)-1-chloroprop-1-enyl]-5-ethyl-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide is C/C=C(/Cl)c1c(CC)sc(C)c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C)sc3cccc(Cl)c23)nc2cc(C(N)=O)ccc21.
What is the InChIKey of 1-[2-[5-carbamoyl-2-[4-[(E)-1-chloroprop-1-enyl]-5-ethyl-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide?
The InChIKey is SLZOOJHHUSROLF-RREIPUBJSA-N. The full InChI is InChI=1S/C37H32Cl2N6O2S2/c1-5-22(38)32-28(6-2)48-18(3)30(32)36-42-24-16-20(34(40)46)10-12-26(24)44(36)14-15-45-27-13-11-21(35(41)47)17-25(27)43-37(45)31-19(4)49-29-9-7-8-23(39)33(29)31/h5,7-13,16-17H,6,14-15H2,1-4H3,(H2,40,46)(H2,41,47)/b22-5+.
What are the key properties of 1-[2-[5-carbamoyl-2-[4-[(E)-1-chloroprop-1-enyl]-5-ethyl-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide?
1-[2-[5-carbamoyl-2-[4-[(E)-1-chloroprop-1-enyl]-5-ethyl-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide has a molecular weight of 727.74 g/mol, XLogP of 9.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-carbamoyl-2-[4-[(E)-1-chloroprop-1-enyl]-5-ethyl-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 155577562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).