N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide

C23H31N3O3S — CID 86963350

IUPACN-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
SMILESCC(=O)N(Cc1ccc(NC(=O)c2sc(NC(=O)C(C)(C)C)cc2C)cc1)C(C)C
InChIInChI=1S/C23H31N3O3S/c1-14(2)26(16(4)27)13-17-8-10-18(11-9-17)24-21(28)20-15(3)12-19(30-20)25-22(29)23(5,6)7/h8-12,14H,13H2,1-7H3,(H,24,28)(H,25,29)
InChIKeyYLSJSNMYILIJGP-UHFFFAOYSA-N
MW429.59 g/mol
LogP5.05
Rot. Bonds6

About N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide

N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide (PubChem CID 86963350) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
PubChem CID86963350
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
SMILESCC(=O)N(Cc1ccc(NC(=O)c2sc(NC(=O)C(C)(C)C)cc2C)cc1)C(C)C
InChIInChI=1S/C23H31N3O3S/c1-14(2)26(16(4)27)13-17-8-10-18(11-9-17)24-21(28)20-15(3)12-19(30-20)25-22(29)23(5,6)7/h8-12,14H,13H2,1-7H3,(H,24,28)(H,25,29)
InChIKeyYLSJSNMYILIJGP-UHFFFAOYSA-N
XLogP5.05
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide (CID 86963350) is N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide is CC(=O)N(Cc1ccc(NC(=O)c2sc(NC(=O)C(C)(C)C)cc2C)cc1)C(C)C.
What is the InChIKey of N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide?
The InChIKey is YLSJSNMYILIJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-14(2)26(16(4)27)13-17-8-10-18(11-9-17)24-21(28)20-15(3)12-19(30-20)25-22(29)23(5,6)7/h8-12,14H,13H2,1-7H3,(H,24,28)(H,25,29).
What are the key properties of N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide?
N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide has a molecular weight of 429.59 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 86963350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).