4-[4-[2-(5-chloro-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]aniline

C21H20ClNS2 — CID 139246285

IUPAC4-[4-[2-(5-chloro-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]aniline
SMILESCc1sc(Cl)cc1C1=C(c2cc(-c3ccc(N)cc3)sc2C)CCC1
InChIInChI=1S/C21H20ClNS2/c1-12-18(10-20(24-12)14-6-8-15(23)9-7-14)16-4-3-5-17(16)19-11-21(22)25-13(19)2/h6-11H,3-5,23H2,1-2H3
InChIKeyIQTSWAXDVPYHKY-UHFFFAOYSA-N
MW385.99 g/mol
LogP7.42
Rot. Bonds3

About 4-[4-[2-(5-chloro-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]aniline

4-[4-[2-(5-chloro-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]aniline (PubChem CID 139246285) has the molecular formula C21H20ClNS2 and a molecular weight of 385.99 g/mol. Its IUPAC name is 4-[4-[2-(5-chloro-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]aniline.

Molecular Properties

Compound Name4-[4-[2-(5-chloro-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]aniline
PubChem CID139246285
Molecular FormulaC21H20ClNS2
Molecular Weight385.99 g/mol
Exact Mass385.07
IUPAC Name4-[4-[2-(5-chloro-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]aniline
SMILESCc1sc(Cl)cc1C1=C(c2cc(-c3ccc(N)cc3)sc2C)CCC1
InChIInChI=1S/C21H20ClNS2/c1-12-18(10-20(24-12)14-6-8-15(23)9-7-14)16-4-3-5-17(16)19-11-21(22)25-13(19)2/h6-11H,3-5,23H2,1-2H3
InChIKeyIQTSWAXDVPYHKY-UHFFFAOYSA-N
XLogP7.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.99
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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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
N,N-diethyl-4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]aniline
CID 102252305
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
5-chloro-3-[2-(5-chloro-2-methyl-2,3-dihydrothiophen-3-yl)cyclopenten-1-yl]-2-methylthiophene
CID 164967518
4-[9-(4-aminophenyl)-14,19-diphenyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),8,12(16),14,18-octaen-4-yl]aniline
CID 140932080
2-methyl-3-[2-(2-methyl-5-phenylthiophen-3-yl)phenyl]-5-phenylthiophene
CID 90888254
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
[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
5-(4-bromophenyl)-2-methyl-3-phenylthiophene
CID 156768567
4-(2,5-dichlorothiophen-3-yl)benzene-1,3-diamine
CID 61319033
1-[5-(4-aminophenyl)-6-(4-chloro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone
CID 169239235

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(5-chloro-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]aniline?
The IUPAC name of 4-[4-[2-(5-chloro-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]aniline (CID 139246285) is 4-[4-[2-(5-chloro-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]aniline.
What is the SMILES notation for 4-[4-[2-(5-chloro-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]aniline?
The canonical SMILES for 4-[4-[2-(5-chloro-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]aniline is Cc1sc(Cl)cc1C1=C(c2cc(-c3ccc(N)cc3)sc2C)CCC1.
What is the InChIKey of 4-[4-[2-(5-chloro-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]aniline?
The InChIKey is IQTSWAXDVPYHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNS2/c1-12-18(10-20(24-12)14-6-8-15(23)9-7-14)16-4-3-5-17(16)19-11-21(22)25-13(19)2/h6-11H,3-5,23H2,1-2H3.
What are the key properties of 4-[4-[2-(5-chloro-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]aniline?
4-[4-[2-(5-chloro-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]aniline has a molecular weight of 385.99 g/mol, XLogP of 7.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(5-chloro-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]aniline is sourced from PubChem (CID 139246285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).