4-amino-5-(4-fluorobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile

C15H14FN3OS — CID 43831081

IUPAC4-amino-5-(4-fluorobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile
SMILESCC(C)Nc1sc(C(=O)c2ccc(F)cc2)c(N)c1C#N
InChIInChI=1S/C15H14FN3OS/c1-8(2)19-15-11(7-17)12(18)14(21-15)13(20)9-3-5-10(16)6-4-9/h3-6,8,19H,18H2,1-2H3
InChIKeyKNLQYELVSNCVLB-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.39
Rot. Bonds4

About 4-amino-5-(4-fluorobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile

4-amino-5-(4-fluorobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile (PubChem CID 43831081) has the molecular formula C15H14FN3OS and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-amino-5-(4-fluorobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-(4-fluorobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile
PubChem CID43831081
Molecular FormulaC15H14FN3OS
Molecular Weight303.36 g/mol
Exact Mass303.08
IUPAC Name4-amino-5-(4-fluorobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile
SMILESCC(C)Nc1sc(C(=O)c2ccc(F)cc2)c(N)c1C#N
InChIInChI=1S/C15H14FN3OS/c1-8(2)19-15-11(7-17)12(18)14(21-15)13(20)9-3-5-10(16)6-4-9/h3-6,8,19H,18H2,1-2H3
InChIKeyKNLQYELVSNCVLB-UHFFFAOYSA-N
XLogP3.39
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-fluorobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile?
The IUPAC name of 4-amino-5-(4-fluorobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile (CID 43831081) is 4-amino-5-(4-fluorobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-5-(4-fluorobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-5-(4-fluorobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile is CC(C)Nc1sc(C(=O)c2ccc(F)cc2)c(N)c1C#N.
What is the InChIKey of 4-amino-5-(4-fluorobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile?
The InChIKey is KNLQYELVSNCVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3OS/c1-8(2)19-15-11(7-17)12(18)14(21-15)13(20)9-3-5-10(16)6-4-9/h3-6,8,19H,18H2,1-2H3.
What are the key properties of 4-amino-5-(4-fluorobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile?
4-amino-5-(4-fluorobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile has a molecular weight of 303.36 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-fluorobenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile is sourced from PubChem (CID 43831081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).