N-[(4-hydroxyphenyl)methyl]-4-(5-iodothiophen-2-yl)butanamide

C15H16INO2S — CID 172442625

IUPACN-[(4-hydroxyphenyl)methyl]-4-(5-iodothiophen-2-yl)butanamide
SMILESC1=CC(=CC=C1CNC(=O)CCCC2=CC=C(S2)I)O
InChIInChI=1S/C15H16INO2S/c16-14-9-8-13(20-14)2-1-3-15(19)17-10-11-4-6-12(18)7-5-11/h4-9,18H,1-3,10H2,(H,17,19)
InChIKeyMAGLOUFRSHWDNP-UHFFFAOYSA-N
MW401.30 g/mol
LogP3.30
Rot. Bonds6

About N-[(4-hydroxyphenyl)methyl]-4-(5-iodothiophen-2-yl)butanamide

N-[(4-hydroxyphenyl)methyl]-4-(5-iodothiophen-2-yl)butanamide (PubChem CID 172442625) has the molecular formula C15H16INO2S and a molecular weight of 401.30 g/mol. Its IUPAC name is N-[(4-hydroxyphenyl)methyl]-4-(5-iodothiophen-2-yl)butanamide.

Molecular Properties

Compound NameN-[(4-hydroxyphenyl)methyl]-4-(5-iodothiophen-2-yl)butanamide
PubChem CID172442625
Molecular FormulaC15H16INO2S
Molecular Weight401.30 g/mol
Exact Mass400.99
IUPAC NameN-[(4-hydroxyphenyl)methyl]-4-(5-iodothiophen-2-yl)butanamide
SMILESC1=CC(=CC=C1CNC(=O)CCCC2=CC=C(S2)I)O
InChIInChI=1S/C15H16INO2S/c16-14-9-8-13(20-14)2-1-3-15(19)17-10-11-4-6-12(18)7-5-11/h4-9,18H,1-3,10H2,(H,17,19)
InChIKeyMAGLOUFRSHWDNP-UHFFFAOYSA-N
XLogP3.30
TPSA77.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity308

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(5-iodothiophen-2-yl)butanamide
CID 92042852
N-[2-(3,4-dihydroxyphenyl)ethyl]-4-(5-iodothiophen-2-yl)butanamide
CID 118472456
4-[(Thiophen-2-ylmethylamino)methyl]phenol
CID 677150
4-(5-iodothiophen-2-yl)-N-[(4-methoxyphenyl)methyl]butanamide
CID 172440213
N-[(4-hydroxyphenyl)methyl]-4-(5-phenylthiophen-2-yl)butanamide
CID 172452822
N-benzyl-5-(4-hydroxyphenyl)thiophene-2-carboxamide
CID 137518272
N-cyclohexyl-5-(4-hydroxyphenyl)thiophene-2-carboxamide
CID 137518304
N-[3-[benzyl(methyl)amino]propyl]-5-(4-hydroxyphenyl)thiophene-2-carboxamide
CID 177644122
2-(3,4-difluorophenyl)-N-[(4-hydroxyphenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 57456390
N-[(4-fluorophenyl)methyl]-N-[(4-hydroxyphenyl)methyl]-2-thiophen-3-ylacetamide
CID 57509175
N-[1-(4-hydroxyphenyl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 67315212
N-[2-(4-hydroxyphenyl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 69181069

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxyphenyl)methyl]-4-(5-iodothiophen-2-yl)butanamide?
The IUPAC name of N-[(4-hydroxyphenyl)methyl]-4-(5-iodothiophen-2-yl)butanamide (CID 172442625) is N-[(4-hydroxyphenyl)methyl]-4-(5-iodothiophen-2-yl)butanamide.
What is the SMILES notation for N-[(4-hydroxyphenyl)methyl]-4-(5-iodothiophen-2-yl)butanamide?
The canonical SMILES for N-[(4-hydroxyphenyl)methyl]-4-(5-iodothiophen-2-yl)butanamide is C1=CC(=CC=C1CNC(=O)CCCC2=CC=C(S2)I)O.
What is the InChIKey of N-[(4-hydroxyphenyl)methyl]-4-(5-iodothiophen-2-yl)butanamide?
The InChIKey is MAGLOUFRSHWDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16INO2S/c16-14-9-8-13(20-14)2-1-3-15(19)17-10-11-4-6-12(18)7-5-11/h4-9,18H,1-3,10H2,(H,17,19).
What are the key properties of N-[(4-hydroxyphenyl)methyl]-4-(5-iodothiophen-2-yl)butanamide?
N-[(4-hydroxyphenyl)methyl]-4-(5-iodothiophen-2-yl)butanamide has a molecular weight of 401.30 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxyphenyl)methyl]-4-(5-iodothiophen-2-yl)butanamide is sourced from PubChem (CID 172442625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).