methyl 3-methoxy-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxylate

C20H24N4O3S — CID 143424713

IUPACmethyl 3-methoxy-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)cc1OC
InChIInChI=1S/C20H24N4O3S/c1-22-6-8-23(9-7-22)12-14-4-5-15-16(10-14)24(13-21-15)18-11-17(26-2)19(28-18)20(25)27-3/h4-5,10-11,13H,6-9,12H2,1-3H3
InChIKeyYRNIHCRQESXVFD-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.63
Rot. Bonds5

About methyl 3-methoxy-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxylate

methyl 3-methoxy-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxylate (PubChem CID 143424713) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is methyl 3-methoxy-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methoxy-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxylate
PubChem CID143424713
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Namemethyl 3-methoxy-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)cc1OC
InChIInChI=1S/C20H24N4O3S/c1-22-6-8-23(9-7-22)12-14-4-5-15-16(10-14)24(13-21-15)18-11-17(26-2)19(28-18)20(25)27-3/h4-5,10-11,13H,6-9,12H2,1-3H3
InChIKeyYRNIHCRQESXVFD-UHFFFAOYSA-N
XLogP2.63
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-methoxy-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxylate (CID 143424713) is methyl 3-methoxy-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-methoxy-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-methoxy-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxylate is COC(=O)c1sc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)cc1OC.
What is the InChIKey of methyl 3-methoxy-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxylate?
The InChIKey is YRNIHCRQESXVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-22-6-8-23(9-7-22)12-14-4-5-15-16(10-14)24(13-21-15)18-11-17(26-2)19(28-18)20(25)27-3/h4-5,10-11,13H,6-9,12H2,1-3H3.
What are the key properties of methyl 3-methoxy-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxylate?
methyl 3-methoxy-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 143424713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).