N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopenten-1-yl)thiophen-3-amine

C18H19NO2S — CID 141000238

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopenten-1-yl)thiophen-3-amine
SMILESCC(Nc1ccsc1C1=CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19NO2S/c1-12(14-6-7-16-17(10-14)21-11-20-16)19-15-8-9-22-18(15)13-4-2-3-5-13/h4,6-10,12,19H,2-3,5,11H2,1H3
InChIKeyBKDPKNIKLGWYPK-UHFFFAOYSA-N
MW313.42 g/mol
LogP5.22
Rot. Bonds4

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopenten-1-yl)thiophen-3-amine

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopenten-1-yl)thiophen-3-amine (PubChem CID 141000238) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopenten-1-yl)thiophen-3-amine.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopenten-1-yl)thiophen-3-amine
PubChem CID141000238
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopenten-1-yl)thiophen-3-amine
SMILESCC(Nc1ccsc1C1=CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19NO2S/c1-12(14-6-7-16-17(10-14)21-11-20-16)19-15-8-9-22-18(15)13-4-2-3-5-13/h4,6-10,12,19H,2-3,5,11H2,1H3
InChIKeyBKDPKNIKLGWYPK-UHFFFAOYSA-N
XLogP5.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.42
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-5-methylaniline
CID 43122776
1-(1,3-benzodioxol-5-yl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine
CID 103904485
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 107648902
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methylsulfanylaniline
CID 43683480
N-[1-(1,3-benzodioxol-5-yl)ethyl]thiophen-3-amine
CID 66350380
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-fluoro-2-methylaniline
CID 43195454
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,3-dichloroaniline
CID 43106297
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841595
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopenten-1-yl)thiophen-3-amine?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopenten-1-yl)thiophen-3-amine (CID 141000238) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopenten-1-yl)thiophen-3-amine.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopenten-1-yl)thiophen-3-amine?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopenten-1-yl)thiophen-3-amine is CC(Nc1ccsc1C1=CCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopenten-1-yl)thiophen-3-amine?
The InChIKey is BKDPKNIKLGWYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-12(14-6-7-16-17(10-14)21-11-20-16)19-15-8-9-22-18(15)13-4-2-3-5-13/h4,6-10,12,19H,2-3,5,11H2,1H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopenten-1-yl)thiophen-3-amine?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopenten-1-yl)thiophen-3-amine has a molecular weight of 313.42 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopenten-1-yl)thiophen-3-amine is sourced from PubChem (CID 141000238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).