1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chlorothiophen-2-yl]-4-(3,4-dimethoxyphenyl)butan-1-one

C22H30ClNO4S — CID 11201499

IUPAC1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chlorothiophen-2-yl]-4-(3,4-dimethoxyphenyl)butan-1-one
SMILESCCC(N)(CO)CCc1sc(C(=O)CCCc2ccc(OC)c(OC)c2)cc1Cl
InChIInChI=1S/C22H30ClNO4S/c1-4-22(24,14-25)11-10-20-16(23)13-21(29-20)17(26)7-5-6-15-8-9-18(27-2)19(12-15)28-3/h8-9,12-13,25H,4-7,10-11,14,24H2,1-3H3
InChIKeyNRJPDAVVIQWNGE-UHFFFAOYSA-N
MW440.01 g/mol
LogP4.66
Rot. Bonds12

About 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chlorothiophen-2-yl]-4-(3,4-dimethoxyphenyl)butan-1-one

1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chlorothiophen-2-yl]-4-(3,4-dimethoxyphenyl)butan-1-one (PubChem CID 11201499) has the molecular formula C22H30ClNO4S and a molecular weight of 440.01 g/mol. Its IUPAC name is 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chlorothiophen-2-yl]-4-(3,4-dimethoxyphenyl)butan-1-one.

Molecular Properties

Compound Name1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chlorothiophen-2-yl]-4-(3,4-dimethoxyphenyl)butan-1-one
PubChem CID11201499
Molecular FormulaC22H30ClNO4S
Molecular Weight440.01 g/mol
Exact Mass439.16
IUPAC Name1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chlorothiophen-2-yl]-4-(3,4-dimethoxyphenyl)butan-1-one
SMILESCCC(N)(CO)CCc1sc(C(=O)CCCc2ccc(OC)c(OC)c2)cc1Cl
InChIInChI=1S/C22H30ClNO4S/c1-4-22(24,14-25)11-10-20-16(23)13-21(29-20)17(26)7-5-6-15-8-9-18(27-2)19(12-15)28-3/h8-9,12-13,25H,4-7,10-11,14,24H2,1-3H3
InChIKeyNRJPDAVVIQWNGE-UHFFFAOYSA-N
XLogP4.66
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.01
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chlorothiophen-2-yl]-4-(3,4-dimethoxyphenyl)butan-1-one with MolForge

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Related Compounds

1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-methylthiophen-2-yl]-4-(3,4-dimethylphenyl)butan-1-one
CID 11291765
N-(2-amino-2-ethylbutyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 119643560
2-amino-4-[4-[3-(3,4-dimethoxyphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol
CID 66593861
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333
4-(3,4-dimethoxyphenyl)-N'-methylbutanehydrazide
CID 116846469
4-(4-chloro-3-methoxyphenyl)butanoic acid
CID 83710715
1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]phenyl]-4-(3,4-dimethylphenyl)butan-1-one
CID 11485908
1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethoxyphenyl)ethanone
CID 102826940
4-(3-chloro-4-methoxyphenyl)butanethioamide
CID 83928516
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168
4-(3-chloro-4-methoxyphenyl)butanehydrazide
CID 116843564
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chlorothiophen-2-yl]-4-(3,4-dimethoxyphenyl)butan-1-one?
The IUPAC name of 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chlorothiophen-2-yl]-4-(3,4-dimethoxyphenyl)butan-1-one (CID 11201499) is 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chlorothiophen-2-yl]-4-(3,4-dimethoxyphenyl)butan-1-one.
What is the SMILES notation for 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chlorothiophen-2-yl]-4-(3,4-dimethoxyphenyl)butan-1-one?
The canonical SMILES for 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chlorothiophen-2-yl]-4-(3,4-dimethoxyphenyl)butan-1-one is CCC(N)(CO)CCc1sc(C(=O)CCCc2ccc(OC)c(OC)c2)cc1Cl.
What is the InChIKey of 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chlorothiophen-2-yl]-4-(3,4-dimethoxyphenyl)butan-1-one?
The InChIKey is NRJPDAVVIQWNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClNO4S/c1-4-22(24,14-25)11-10-20-16(23)13-21(29-20)17(26)7-5-6-15-8-9-18(27-2)19(12-15)28-3/h8-9,12-13,25H,4-7,10-11,14,24H2,1-3H3.
What are the key properties of 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chlorothiophen-2-yl]-4-(3,4-dimethoxyphenyl)butan-1-one?
1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chlorothiophen-2-yl]-4-(3,4-dimethoxyphenyl)butan-1-one has a molecular weight of 440.01 g/mol, XLogP of 4.66, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chlorothiophen-2-yl]-4-(3,4-dimethoxyphenyl)butan-1-one is sourced from PubChem (CID 11201499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).