N,N-diethyl-4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]aniline

C31H33NS2 — CID 102252305

IUPACN,N-diethyl-4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]aniline
SMILESCCN(CC)c1ccc(-c2cc(C3=C(c4cc(-c5ccccc5)sc4C)CCC3)c(C)s2)cc1
InChIInChI=1S/C31H33NS2/c1-5-32(6-2)25-17-15-24(16-18-25)31-20-29(22(4)34-31)27-14-10-13-26(27)28-19-30(33-21(28)3)23-11-8-7-9-12-23/h7-9,11-12,15-20H,5-6,10,13-14H2,1-4H3
InChIKeyWADJJFOYOKLRMM-UHFFFAOYSA-N
MW483.75 g/mol
LogP9.70
Rot. Bonds7

About N,N-diethyl-4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]aniline

N,N-diethyl-4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]aniline (PubChem CID 102252305) has the molecular formula C31H33NS2 and a molecular weight of 483.75 g/mol. Its IUPAC name is N,N-diethyl-4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]aniline
PubChem CID102252305
Molecular FormulaC31H33NS2
Molecular Weight483.75 g/mol
Exact Mass483.21
IUPAC NameN,N-diethyl-4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]aniline
SMILESCCN(CC)c1ccc(-c2cc(C3=C(c4cc(-c5ccccc5)sc4C)CCC3)c(C)s2)cc1
InChIInChI=1S/C31H33NS2/c1-5-32(6-2)25-17-15-24(16-18-25)31-20-29(22(4)34-31)27-14-10-13-26(27)28-19-30(33-21(28)3)23-11-8-7-9-12-23/h7-9,11-12,15-20H,5-6,10,13-14H2,1-4H3
InChIKeyWADJJFOYOKLRMM-UHFFFAOYSA-N
XLogP9.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.75
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[2-[5-[4-(diethylamino)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-diethylaniline
CID 101390044
4-[5-methyl-4-[2-[2-methyl-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-N,N-diphenylaniline
CID 132501286
4-[4-[4-[2-[5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 101457856
3-(2-tert-butylcyclopenten-1-yl)-2-methyl-1-benzothiophene;3-(2-tert-butylcyclopenten-1-yl)-2-methyl-5-phenylthiophene
CID 163732404
2-methyl-3-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenta-1,3-dien-1-yl]-5-phenylthiophene
CID 59420001
[4-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-[(3R)-3-phenyloxiran-2-yl]methanone
CID 170585384
2-[4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]cyclohexa-1,5-dien-1-yl]-2-oxoacetaldehyde
CID 170382229
N,N-diethylaniline
CID 7061
3-[4-(diethylamino)phenyl]-4-phenylcyclobut-3-ene-1,2-dione
CID 134977150
2,3-bis(2-methyl-5-phenylthiophen-3-yl)naphthalene-1,4-dione
CID 101124465
2-methyl-5-phenyl-3-(4,4,5,5-tetrafluoro-2-methylcyclopenten-1-yl)thiophene
CID 143334929
4-(3,5-dimethylthiophen-2-yl)-N,N-diethylaniline
CID 10563644

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]aniline?
The IUPAC name of N,N-diethyl-4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]aniline (CID 102252305) is N,N-diethyl-4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]aniline.
What is the SMILES notation for N,N-diethyl-4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]aniline?
The canonical SMILES for N,N-diethyl-4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]aniline is CCN(CC)c1ccc(-c2cc(C3=C(c4cc(-c5ccccc5)sc4C)CCC3)c(C)s2)cc1.
What is the InChIKey of N,N-diethyl-4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]aniline?
The InChIKey is WADJJFOYOKLRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NS2/c1-5-32(6-2)25-17-15-24(16-18-25)31-20-29(22(4)34-31)27-14-10-13-26(27)28-19-30(33-21(28)3)23-11-8-7-9-12-23/h7-9,11-12,15-20H,5-6,10,13-14H2,1-4H3.
What are the key properties of N,N-diethyl-4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]aniline?
N,N-diethyl-4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]aniline has a molecular weight of 483.75 g/mol, XLogP of 9.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]aniline is sourced from PubChem (CID 102252305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).