methyl 4-[4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]-2,3-difluorophenyl]thiophene-2-carboxylate

C21H14F2N4O2S — CID 146422676

IUPACmethyl 4-[4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]-2,3-difluorophenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C(C#N)Nc3ccc4nc[nH]c4c3)c(F)c2F)cs1
InChIInChI=1S/C21H14F2N4O2S/c1-29-21(28)18-6-11(9-30-18)13-3-4-14(20(23)19(13)22)17(8-24)27-12-2-5-15-16(7-12)26-10-25-15/h2-7,9-10,17,27H,1H3,(H,25,26)
InChIKeyGVQCAMYCGUDWNS-UHFFFAOYSA-N
MW424.43 g/mol
LogP5.03
Rot. Bonds5

About methyl 4-[4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]-2,3-difluorophenyl]thiophene-2-carboxylate

methyl 4-[4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]-2,3-difluorophenyl]thiophene-2-carboxylate (PubChem CID 146422676) has the molecular formula C21H14F2N4O2S and a molecular weight of 424.43 g/mol. Its IUPAC name is methyl 4-[4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]-2,3-difluorophenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]-2,3-difluorophenyl]thiophene-2-carboxylate
PubChem CID146422676
Molecular FormulaC21H14F2N4O2S
Molecular Weight424.43 g/mol
Exact Mass424.08
IUPAC Namemethyl 4-[4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]-2,3-difluorophenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C(C#N)Nc3ccc4nc[nH]c4c3)c(F)c2F)cs1
InChIInChI=1S/C21H14F2N4O2S/c1-29-21(28)18-6-11(9-30-18)13-3-4-14(20(23)19(13)22)17(8-24)27-12-2-5-15-16(7-12)26-10-25-15/h2-7,9-10,17,27H,1H3,(H,25,26)
InChIKeyGVQCAMYCGUDWNS-UHFFFAOYSA-N
XLogP5.03
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.43
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]-2,3-difluorophenyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-[4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]-2,3-difluorophenyl]thiophene-2-carboxylate (CID 146422676) is methyl 4-[4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]-2,3-difluorophenyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]-2,3-difluorophenyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]-2,3-difluorophenyl]thiophene-2-carboxylate is COC(=O)c1cc(-c2ccc(C(C#N)Nc3ccc4nc[nH]c4c3)c(F)c2F)cs1.
What is the InChIKey of methyl 4-[4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]-2,3-difluorophenyl]thiophene-2-carboxylate?
The InChIKey is GVQCAMYCGUDWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N4O2S/c1-29-21(28)18-6-11(9-30-18)13-3-4-14(20(23)19(13)22)17(8-24)27-12-2-5-15-16(7-12)26-10-25-15/h2-7,9-10,17,27H,1H3,(H,25,26).
What are the key properties of methyl 4-[4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]-2,3-difluorophenyl]thiophene-2-carboxylate?
methyl 4-[4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]-2,3-difluorophenyl]thiophene-2-carboxylate has a molecular weight of 424.43 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]-2,3-difluorophenyl]thiophene-2-carboxylate is sourced from PubChem (CID 146422676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).