1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one

C21H29NO3S — CID 22279678

IUPAC1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one
SMILESCOc1ccc(CCCCC(=O)c2ccc(CCC(C)(N)CO)s2)cc1
InChIInChI=1S/C21H29NO3S/c1-21(22,15-23)14-13-18-11-12-20(26-18)19(24)6-4-3-5-16-7-9-17(25-2)10-8-16/h7-12,23H,3-6,13-15,22H2,1-2H3
InChIKeyABCIWELVOCHOST-UHFFFAOYSA-N
MW375.53 g/mol
LogP3.99
Rot. Bonds11

About 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one

1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one (PubChem CID 22279678) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one.

Molecular Properties

Compound Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one
PubChem CID22279678
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one
SMILESCOc1ccc(CCCCC(=O)c2ccc(CCC(C)(N)CO)s2)cc1
InChIInChI=1S/C21H29NO3S/c1-21(22,15-23)14-13-18-11-12-20(26-18)19(24)6-4-3-5-16-7-9-17(25-2)10-8-16/h7-12,23H,3-6,13-15,22H2,1-2H3
InChIKeyABCIWELVOCHOST-UHFFFAOYSA-N
XLogP3.99
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-ethoxyphenyl)pentan-1-one
CID 22279850
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid
CID 66672517
5-(3-acetylphenyl)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]pentan-1-one
CID 22279783
[2-amino-4-[5-[5-(4-ethoxyphenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 23031434
[2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate
CID 23031388
[2-amino-4-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 10003519
(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutan-1-ol
CID 59655604
[3-amino-3-methyl-5-[5-[5-(3,4,5-trimethoxyphenyl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid
CID 18448129
1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(4-methoxyphenyl)butan-1-one
CID 11152514
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-4-methyl-1H-pyrrol-2-yl]-4-(4-methoxyphenyl)butan-1-one
CID 69330805
5-(4-methoxyphenyl)pentanamide
CID 134389506
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]furan-2-yl]-5-phenylpentan-1-one
CID 66672941

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one?
The IUPAC name of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one (CID 22279678) is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one.
What is the SMILES notation for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one?
The canonical SMILES for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one is COc1ccc(CCCCC(=O)c2ccc(CCC(C)(N)CO)s2)cc1.
What is the InChIKey of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one?
The InChIKey is ABCIWELVOCHOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-21(22,15-23)14-13-18-11-12-20(26-18)19(24)6-4-3-5-16-7-9-17(25-2)10-8-16/h7-12,23H,3-6,13-15,22H2,1-2H3.
What are the key properties of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one?
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one has a molecular weight of 375.53 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one is sourced from PubChem (CID 22279678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).