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

C20H24FN3O3S — CID 3217126

IUPAC2-[[2-[butanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
SMILESCCCC(=O)N(CC(=O)Nc1sc(C)c(C)c1C(N)=O)Cc1ccc(F)cc1
InChIInChI=1S/C20H24FN3O3S/c1-4-5-17(26)24(10-14-6-8-15(21)9-7-14)11-16(25)23-20-18(19(22)27)12(2)13(3)28-20/h6-9H,4-5,10-11H2,1-3H3,(H2,22,27)(H,23,25)
InChIKeyJINHXWOJZNAEHW-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.37
Rot. Bonds8

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

2-[[2-[butanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide (PubChem CID 3217126) has the molecular formula C20H24FN3O3S and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[[2-[butanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[butanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
PubChem CID3217126
Molecular FormulaC20H24FN3O3S
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC Name2-[[2-[butanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
SMILESCCCC(=O)N(CC(=O)Nc1sc(C)c(C)c1C(N)=O)Cc1ccc(F)cc1
InChIInChI=1S/C20H24FN3O3S/c1-4-5-17(26)24(10-14-6-8-15(21)9-7-14)11-16(25)23-20-18(19(22)27)12(2)13(3)28-20/h6-9H,4-5,10-11H2,1-3H3,(H2,22,27)(H,23,25)
InChIKeyJINHXWOJZNAEHW-UHFFFAOYSA-N
XLogP3.37
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[butanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide?
The IUPAC name of 2-[[2-[butanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide (CID 3217126) is 2-[[2-[butanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[butanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[butanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide is CCCC(=O)N(CC(=O)Nc1sc(C)c(C)c1C(N)=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-[[2-[butanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide?
The InChIKey is JINHXWOJZNAEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3S/c1-4-5-17(26)24(10-14-6-8-15(21)9-7-14)11-16(25)23-20-18(19(22)27)12(2)13(3)28-20/h6-9H,4-5,10-11H2,1-3H3,(H2,22,27)(H,23,25).
What are the key properties of 2-[[2-[butanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide?
2-[[2-[butanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[butanoyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide is sourced from PubChem (CID 3217126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).