3-(1,3-benzodioxol-5-yl)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]propanamide

C23H23NO3S — CID 36614749

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]propanamide
SMILESCCc1ccc([C@H](NC(=O)CCc2ccc3c(c2)OCO3)c2cccs2)cc1
InChIInChI=1S/C23H23NO3S/c1-2-16-5-9-18(10-6-16)23(21-4-3-13-28-21)24-22(25)12-8-17-7-11-19-20(14-17)27-15-26-19/h3-7,9-11,13-14,23H,2,8,12,15H2,1H3,(H,24,25)/t23-/m0/s1
InChIKeyDFGBZPAGNXXJRG-QHCPKHFHSA-N
MW393.51 g/mol
LogP4.88
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]propanamide (PubChem CID 36614749) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]propanamide
PubChem CID36614749
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]propanamide
SMILESCCc1ccc([C@H](NC(=O)CCc2ccc3c(c2)OCO3)c2cccs2)cc1
InChIInChI=1S/C23H23NO3S/c1-2-16-5-9-18(10-6-16)23(21-4-3-13-28-21)24-22(25)12-8-17-7-11-19-20(14-17)27-15-26-19/h3-7,9-11,13-14,23H,2,8,12,15H2,1H3,(H,24,25)/t23-/m0/s1
InChIKeyDFGBZPAGNXXJRG-QHCPKHFHSA-N
XLogP4.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)propanamide
CID 46421676
3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide
CID 94064618
N-benzhydryl-3-(1,3-benzodioxol-5-yl)propanamide
CID 51276777
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8924830
N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-3-(furan-2-yl)propanamide
CID 46449917
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 46566131
1,3-benzodioxol-5-ylmethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylazanium
CID 8924790
N-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-2-phenylacetamide
CID 7669881
3-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)propanamide
CID 43417966
N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 7669917
3-(1,3-benzodioxol-5-yl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 31504084
3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
CID 132651011

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]propanamide (CID 36614749) is 3-(1,3-benzodioxol-5-yl)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]propanamide is CCc1ccc([C@H](NC(=O)CCc2ccc3c(c2)OCO3)c2cccs2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]propanamide?
The InChIKey is DFGBZPAGNXXJRG-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-2-16-5-9-18(10-6-16)23(21-4-3-13-28-21)24-22(25)12-8-17-7-11-19-20(14-17)27-15-26-19/h3-7,9-11,13-14,23H,2,8,12,15H2,1H3,(H,24,25)/t23-/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]propanamide has a molecular weight of 393.51 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]propanamide is sourced from PubChem (CID 36614749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).