methyl 3-[[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid

C29H24F3N3O4S — CID 44524934

IUPACmethyl 3-[[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cccc(CNCc2cccc(-c3csc(-c4nc5ccccc5[nH]4)c3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H23N3O2S.C2HF3O2/c1-32-27(31)21-9-5-7-19(13-21)16-28-15-18-6-4-8-20(12-18)22-14-25(33-17-22)26-29-23-10-2-3-11-24(23)30-26;3-2(4,5)1(6)7/h2-14,17,28H,15-16H2,1H3,(H,29,30);(H,6,7)
InChIKeyDVPOWCUARNHVNB-UHFFFAOYSA-N
MW567.59 g/mol
LogP6.67
Rot. Bonds7

About methyl 3-[[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid

methyl 3-[[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 44524934) has the molecular formula C29H24F3N3O4S and a molecular weight of 567.59 g/mol. Its IUPAC name is methyl 3-[[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 3-[[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
PubChem CID44524934
Molecular FormulaC29H24F3N3O4S
Molecular Weight567.59 g/mol
Exact Mass567.14
IUPAC Namemethyl 3-[[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cccc(CNCc2cccc(-c3csc(-c4nc5ccccc5[nH]4)c3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H23N3O2S.C2HF3O2/c1-32-27(31)21-9-5-7-19(13-21)16-28-15-18-6-4-8-20(12-18)22-14-25(33-17-22)26-29-23-10-2-3-11-24(23)30-26;3-2(4,5)1(6)7/h2-14,17,28H,15-16H2,1H3,(H,29,30);(H,6,7)
InChIKeyDVPOWCUARNHVNB-UHFFFAOYSA-N
XLogP6.67
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.59
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 3-[[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid (CID 44524934) is methyl 3-[[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 3-[[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 3-[[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid is COC(=O)c1cccc(CNCc2cccc(-c3csc(-c4nc5ccccc5[nH]4)c3)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-[[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is DVPOWCUARNHVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2S.C2HF3O2/c1-32-27(31)21-9-5-7-19(13-21)16-28-15-18-6-4-8-20(12-18)22-14-25(33-17-22)26-29-23-10-2-3-11-24(23)30-26;3-2(4,5)1(6)7/h2-14,17,28H,15-16H2,1H3,(H,29,30);(H,6,7).
What are the key properties of methyl 3-[[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?
methyl 3-[[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 567.59 g/mol, XLogP of 6.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).