3-amino-4-cyclopropyl-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carbonitrile

C15H13F2N3S — CID 103417621

IUPAC3-amino-4-cyclopropyl-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carbonitrile
SMILESN#Cc1sc(NCc2cc(F)ccc2F)c(C2CC2)c1N
InChIInChI=1S/C15H13F2N3S/c16-10-3-4-11(17)9(5-10)7-20-15-13(8-1-2-8)14(19)12(6-18)21-15/h3-5,8,20H,1-2,7,19H2
InChIKeyACFKXLANDHWIGG-UHFFFAOYSA-N
MW305.35 g/mol
LogP3.97
Rot. Bonds4

About 3-amino-4-cyclopropyl-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carbonitrile

3-amino-4-cyclopropyl-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carbonitrile (PubChem CID 103417621) has the molecular formula C15H13F2N3S and a molecular weight of 305.35 g/mol. Its IUPAC name is 3-amino-4-cyclopropyl-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-cyclopropyl-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carbonitrile
PubChem CID103417621
Molecular FormulaC15H13F2N3S
Molecular Weight305.35 g/mol
Exact Mass305.08
IUPAC Name3-amino-4-cyclopropyl-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carbonitrile
SMILESN#Cc1sc(NCc2cc(F)ccc2F)c(C2CC2)c1N
InChIInChI=1S/C15H13F2N3S/c16-10-3-4-11(17)9(5-10)7-20-15-13(8-1-2-8)14(19)12(6-18)21-15/h3-5,8,20H,1-2,7,19H2
InChIKeyACFKXLANDHWIGG-UHFFFAOYSA-N
XLogP3.97
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-cyclopropyl-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carbonitrile?
The IUPAC name of 3-amino-4-cyclopropyl-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carbonitrile (CID 103417621) is 3-amino-4-cyclopropyl-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-4-cyclopropyl-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-4-cyclopropyl-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carbonitrile is N#Cc1sc(NCc2cc(F)ccc2F)c(C2CC2)c1N.
What is the InChIKey of 3-amino-4-cyclopropyl-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carbonitrile?
The InChIKey is ACFKXLANDHWIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3S/c16-10-3-4-11(17)9(5-10)7-20-15-13(8-1-2-8)14(19)12(6-18)21-15/h3-5,8,20H,1-2,7,19H2.
What are the key properties of 3-amino-4-cyclopropyl-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carbonitrile?
3-amino-4-cyclopropyl-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carbonitrile has a molecular weight of 305.35 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-cyclopropyl-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carbonitrile is sourced from PubChem (CID 103417621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).