2-(3H-benzimidazol-5-ylamino)-2-[4-(5-chlorothiophen-3-yl)-2,3-difluorophenyl]acetonitrile

C19H11ClF2N4S — CID 146422633

IUPAC2-(3H-benzimidazol-5-ylamino)-2-[4-(5-chlorothiophen-3-yl)-2,3-difluorophenyl]acetonitrile
SMILESN#CC(Nc1ccc2nc[nH]c2c1)c1ccc(-c2csc(Cl)c2)c(F)c1F
InChIInChI=1S/C19H11ClF2N4S/c20-17-5-10(8-27-17)12-2-3-13(19(22)18(12)21)16(7-23)26-11-1-4-14-15(6-11)25-9-24-14/h1-6,8-9,16,26H,(H,24,25)
InChIKeyXZCWDQFFOZOALJ-UHFFFAOYSA-N
MW400.84 g/mol
LogP5.90
Rot. Bonds4

About 2-(3H-benzimidazol-5-ylamino)-2-[4-(5-chlorothiophen-3-yl)-2,3-difluorophenyl]acetonitrile

2-(3H-benzimidazol-5-ylamino)-2-[4-(5-chlorothiophen-3-yl)-2,3-difluorophenyl]acetonitrile (PubChem CID 146422633) has the molecular formula C19H11ClF2N4S and a molecular weight of 400.84 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-ylamino)-2-[4-(5-chlorothiophen-3-yl)-2,3-difluorophenyl]acetonitrile.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-ylamino)-2-[4-(5-chlorothiophen-3-yl)-2,3-difluorophenyl]acetonitrile
PubChem CID146422633
Molecular FormulaC19H11ClF2N4S
Molecular Weight400.84 g/mol
Exact Mass400.04
IUPAC Name2-(3H-benzimidazol-5-ylamino)-2-[4-(5-chlorothiophen-3-yl)-2,3-difluorophenyl]acetonitrile
SMILESN#CC(Nc1ccc2nc[nH]c2c1)c1ccc(-c2csc(Cl)c2)c(F)c1F
InChIInChI=1S/C19H11ClF2N4S/c20-17-5-10(8-27-17)12-2-3-13(19(22)18(12)21)16(7-23)26-11-1-4-14-15(6-11)25-9-24-14/h1-6,8-9,16,26H,(H,24,25)
InChIKeyXZCWDQFFOZOALJ-UHFFFAOYSA-N
XLogP5.90
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.84
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-ylamino)-2-[4-(5-chlorothiophen-3-yl)-2,3-difluorophenyl]acetonitrile?
The IUPAC name of 2-(3H-benzimidazol-5-ylamino)-2-[4-(5-chlorothiophen-3-yl)-2,3-difluorophenyl]acetonitrile (CID 146422633) is 2-(3H-benzimidazol-5-ylamino)-2-[4-(5-chlorothiophen-3-yl)-2,3-difluorophenyl]acetonitrile.
What is the SMILES notation for 2-(3H-benzimidazol-5-ylamino)-2-[4-(5-chlorothiophen-3-yl)-2,3-difluorophenyl]acetonitrile?
The canonical SMILES for 2-(3H-benzimidazol-5-ylamino)-2-[4-(5-chlorothiophen-3-yl)-2,3-difluorophenyl]acetonitrile is N#CC(Nc1ccc2nc[nH]c2c1)c1ccc(-c2csc(Cl)c2)c(F)c1F.
What is the InChIKey of 2-(3H-benzimidazol-5-ylamino)-2-[4-(5-chlorothiophen-3-yl)-2,3-difluorophenyl]acetonitrile?
The InChIKey is XZCWDQFFOZOALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF2N4S/c20-17-5-10(8-27-17)12-2-3-13(19(22)18(12)21)16(7-23)26-11-1-4-14-15(6-11)25-9-24-14/h1-6,8-9,16,26H,(H,24,25).
What are the key properties of 2-(3H-benzimidazol-5-ylamino)-2-[4-(5-chlorothiophen-3-yl)-2,3-difluorophenyl]acetonitrile?
2-(3H-benzimidazol-5-ylamino)-2-[4-(5-chlorothiophen-3-yl)-2,3-difluorophenyl]acetonitrile has a molecular weight of 400.84 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-ylamino)-2-[4-(5-chlorothiophen-3-yl)-2,3-difluorophenyl]acetonitrile is sourced from PubChem (CID 146422633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).