N-[(4-hydroxy-3-methoxyphenyl)methyl]-4-thiophen-2-ylbutanamide

C16H19NO3S — CID 118472039

IUPACN-[(4-hydroxy-3-methoxyphenyl)methyl]-4-thiophen-2-ylbutanamide
SMILESCOc1cc(CNC(=O)CCCc2cccs2)ccc1O
InChIInChI=1S/C16H19NO3S/c1-20-15-10-12(7-8-14(15)18)11-17-16(19)6-2-4-13-5-3-9-21-13/h3,5,7-10,18H,2,4,6,11H2,1H3,(H,17,19)
InChIKeyHCUVEUVIUAJXRB-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.10
Rot. Bonds7

About N-[(4-hydroxy-3-methoxyphenyl)methyl]-4-thiophen-2-ylbutanamide

N-[(4-hydroxy-3-methoxyphenyl)methyl]-4-thiophen-2-ylbutanamide (PubChem CID 118472039) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is N-[(4-hydroxy-3-methoxyphenyl)methyl]-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-[(4-hydroxy-3-methoxyphenyl)methyl]-4-thiophen-2-ylbutanamide
PubChem CID118472039
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC NameN-[(4-hydroxy-3-methoxyphenyl)methyl]-4-thiophen-2-ylbutanamide
SMILESCOc1cc(CNC(=O)CCCc2cccs2)ccc1O
InChIInChI=1S/C16H19NO3S/c1-20-15-10-12(7-8-14(15)18)11-17-16(19)6-2-4-13-5-3-9-21-13/h3,5,7-10,18H,2,4,6,11H2,1H3,(H,17,19)
InChIKeyHCUVEUVIUAJXRB-UHFFFAOYSA-N
XLogP3.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-3-methoxyphenyl)methyl]-4-thiophen-2-ylbutanamide?
The IUPAC name of N-[(4-hydroxy-3-methoxyphenyl)methyl]-4-thiophen-2-ylbutanamide (CID 118472039) is N-[(4-hydroxy-3-methoxyphenyl)methyl]-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-[(4-hydroxy-3-methoxyphenyl)methyl]-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-[(4-hydroxy-3-methoxyphenyl)methyl]-4-thiophen-2-ylbutanamide is COc1cc(CNC(=O)CCCc2cccs2)ccc1O.
What is the InChIKey of N-[(4-hydroxy-3-methoxyphenyl)methyl]-4-thiophen-2-ylbutanamide?
The InChIKey is HCUVEUVIUAJXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-20-15-10-12(7-8-14(15)18)11-17-16(19)6-2-4-13-5-3-9-21-13/h3,5,7-10,18H,2,4,6,11H2,1H3,(H,17,19).
What are the key properties of N-[(4-hydroxy-3-methoxyphenyl)methyl]-4-thiophen-2-ylbutanamide?
N-[(4-hydroxy-3-methoxyphenyl)methyl]-4-thiophen-2-ylbutanamide has a molecular weight of 305.40 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-3-methoxyphenyl)methyl]-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 118472039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).