1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chlorothiophen-2-yl]-5-phenylpentan-1-one

C20H26ClNO2S — CID 11485789

IUPAC1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chlorothiophen-2-yl]-5-phenylpentan-1-one
SMILESCC(N)(CO)CCc1sc(C(=O)CCCCc2ccccc2)cc1Cl
InChIInChI=1S/C20H26ClNO2S/c1-20(22,14-23)12-11-18-16(21)13-19(25-18)17(24)10-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,13,23H,5-6,9-12,14,22H2,1H3
InChIKeyCNMDPNBBSLWRKW-UHFFFAOYSA-N
MW379.95 g/mol
LogP4.64
Rot. Bonds10

About 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chlorothiophen-2-yl]-5-phenylpentan-1-one

1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chlorothiophen-2-yl]-5-phenylpentan-1-one (PubChem CID 11485789) has the molecular formula C20H26ClNO2S and a molecular weight of 379.95 g/mol. Its IUPAC name is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chlorothiophen-2-yl]-5-phenylpentan-1-one.

Molecular Properties

Compound Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chlorothiophen-2-yl]-5-phenylpentan-1-one
PubChem CID11485789
Molecular FormulaC20H26ClNO2S
Molecular Weight379.95 g/mol
Exact Mass379.14
IUPAC Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chlorothiophen-2-yl]-5-phenylpentan-1-one
SMILESCC(N)(CO)CCc1sc(C(=O)CCCCc2ccccc2)cc1Cl
InChIInChI=1S/C20H26ClNO2S/c1-20(22,14-23)12-11-18-16(21)13-19(25-18)17(24)10-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,13,23H,5-6,9-12,14,22H2,1H3
InChIKeyCNMDPNBBSLWRKW-UHFFFAOYSA-N
XLogP4.64
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.95
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
CID 11211108
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid
CID 66672517
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]furan-2-yl]-5-phenylpentan-1-one
CID 66672941
1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-methylthiophen-2-yl]-4-(3,4-dimethylphenyl)butan-1-one
CID 11291765
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
CID 11359833
1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chlorothiophen-2-yl]-4-(3,4-dimethoxyphenyl)butan-1-one
CID 11201499
5-(3-acetylphenyl)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]pentan-1-one
CID 22279783
(2R)-2-amino-2-methyl-4-[5-(5-phenylpentyl)furan-2-yl]butan-1-ol
CID 66673033
1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
CID 11406662
1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-phenylbutan-1-one
CID 11291814
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one
CID 22279678
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-ethoxyphenyl)pentan-1-one
CID 22279850

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chlorothiophen-2-yl]-5-phenylpentan-1-one?
The IUPAC name of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chlorothiophen-2-yl]-5-phenylpentan-1-one (CID 11485789) is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chlorothiophen-2-yl]-5-phenylpentan-1-one.
What is the SMILES notation for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chlorothiophen-2-yl]-5-phenylpentan-1-one?
The canonical SMILES for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chlorothiophen-2-yl]-5-phenylpentan-1-one is CC(N)(CO)CCc1sc(C(=O)CCCCc2ccccc2)cc1Cl.
What is the InChIKey of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chlorothiophen-2-yl]-5-phenylpentan-1-one?
The InChIKey is CNMDPNBBSLWRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO2S/c1-20(22,14-23)12-11-18-16(21)13-19(25-18)17(24)10-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,13,23H,5-6,9-12,14,22H2,1H3.
What are the key properties of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chlorothiophen-2-yl]-5-phenylpentan-1-one?
1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chlorothiophen-2-yl]-5-phenylpentan-1-one has a molecular weight of 379.95 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chlorothiophen-2-yl]-5-phenylpentan-1-one is sourced from PubChem (CID 11485789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).