2-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide

C19H22FN3O3S — CID 1460377

IUPAC2-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
SMILESCCC(=O)N(CC(=O)Nc1sc(C)c(C)c1C(N)=O)Cc1ccc(F)cc1
InChIInChI=1S/C19H22FN3O3S/c1-4-16(25)23(9-13-5-7-14(20)8-6-13)10-15(24)22-19-17(18(21)26)11(2)12(3)27-19/h5-8H,4,9-10H2,1-3H3,(H2,21,26)(H,22,24)
InChIKeyDKFLRNIDBFUOQF-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.98
Rot. Bonds7

About 2-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide

2-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide (PubChem CID 1460377) has the molecular formula C19H22FN3O3S and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
PubChem CID1460377
Molecular FormulaC19H22FN3O3S
Molecular Weight391.47 g/mol
Exact Mass391.14
IUPAC Name2-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
SMILESCCC(=O)N(CC(=O)Nc1sc(C)c(C)c1C(N)=O)Cc1ccc(F)cc1
InChIInChI=1S/C19H22FN3O3S/c1-4-16(25)23(9-13-5-7-14(20)8-6-13)10-15(24)22-19-17(18(21)26)11(2)12(3)27-19/h5-8H,4,9-10H2,1-3H3,(H2,21,26)(H,22,24)
InChIKeyDKFLRNIDBFUOQF-UHFFFAOYSA-N
XLogP2.98
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide?
The IUPAC name of 2-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide (CID 1460377) is 2-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide is CCC(=O)N(CC(=O)Nc1sc(C)c(C)c1C(N)=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide?
The InChIKey is DKFLRNIDBFUOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3S/c1-4-16(25)23(9-13-5-7-14(20)8-6-13)10-15(24)22-19-17(18(21)26)11(2)12(3)27-19/h5-8H,4,9-10H2,1-3H3,(H2,21,26)(H,22,24).
What are the key properties of 2-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide?
2-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide is sourced from PubChem (CID 1460377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).