4-[4-[4-(3-methylbutanoylamino)phenoxy]-2-pyridinyl]thiophene-2-carboxamide

C21H21N3O3S — CID 123996029

IUPAC4-[4-[4-(3-methylbutanoylamino)phenoxy]-2-pyridinyl]thiophene-2-carboxamide
SMILESCC(C)CC(=O)Nc1ccc(Oc2ccnc(-c3csc(C(N)=O)c3)c2)cc1
InChIInChI=1S/C21H21N3O3S/c1-13(2)9-20(25)24-15-3-5-16(6-4-15)27-17-7-8-23-18(11-17)14-10-19(21(22)26)28-12-14/h3-8,10-13H,9H2,1-2H3,(H2,22,26)(H,24,25)
InChIKeyIWCHDORPPRRJNI-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.69
Rot. Bonds7

About 4-[4-[4-(3-methylbutanoylamino)phenoxy]-2-pyridinyl]thiophene-2-carboxamide

4-[4-[4-(3-methylbutanoylamino)phenoxy]-2-pyridinyl]thiophene-2-carboxamide (PubChem CID 123996029) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-[4-[4-(3-methylbutanoylamino)phenoxy]-2-pyridinyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[4-[4-(3-methylbutanoylamino)phenoxy]-2-pyridinyl]thiophene-2-carboxamide
PubChem CID123996029
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name4-[4-[4-(3-methylbutanoylamino)phenoxy]-2-pyridinyl]thiophene-2-carboxamide
SMILESCC(C)CC(=O)Nc1ccc(Oc2ccnc(-c3csc(C(N)=O)c3)c2)cc1
InChIInChI=1S/C21H21N3O3S/c1-13(2)9-20(25)24-15-3-5-16(6-4-15)27-17-7-8-23-18(11-17)14-10-19(21(22)26)28-12-14/h3-8,10-13H,9H2,1-2H3,(H2,22,26)(H,24,25)
InChIKeyIWCHDORPPRRJNI-UHFFFAOYSA-N
XLogP4.69
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-methylbutanoylamino)phenoxy]-2-pyridinyl]thiophene-2-carboxamide?
The IUPAC name of 4-[4-[4-(3-methylbutanoylamino)phenoxy]-2-pyridinyl]thiophene-2-carboxamide (CID 123996029) is 4-[4-[4-(3-methylbutanoylamino)phenoxy]-2-pyridinyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-[4-[4-(3-methylbutanoylamino)phenoxy]-2-pyridinyl]thiophene-2-carboxamide?
The canonical SMILES for 4-[4-[4-(3-methylbutanoylamino)phenoxy]-2-pyridinyl]thiophene-2-carboxamide is CC(C)CC(=O)Nc1ccc(Oc2ccnc(-c3csc(C(N)=O)c3)c2)cc1.
What is the InChIKey of 4-[4-[4-(3-methylbutanoylamino)phenoxy]-2-pyridinyl]thiophene-2-carboxamide?
The InChIKey is IWCHDORPPRRJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-13(2)9-20(25)24-15-3-5-16(6-4-15)27-17-7-8-23-18(11-17)14-10-19(21(22)26)28-12-14/h3-8,10-13H,9H2,1-2H3,(H2,22,26)(H,24,25).
What are the key properties of 4-[4-[4-(3-methylbutanoylamino)phenoxy]-2-pyridinyl]thiophene-2-carboxamide?
4-[4-[4-(3-methylbutanoylamino)phenoxy]-2-pyridinyl]thiophene-2-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-methylbutanoylamino)phenoxy]-2-pyridinyl]thiophene-2-carboxamide is sourced from PubChem (CID 123996029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).