3-(2-tert-butylcyclopenten-1-yl)-2-methyl-1-benzothiophene;3-(2-tert-butylcyclopenten-1-yl)-2-methyl-5-phenylthiophene

C38H46S2 — CID 163732404

IUPAC3-(2-tert-butylcyclopenten-1-yl)-2-methyl-1-benzothiophene;3-(2-tert-butylcyclopenten-1-yl)-2-methyl-5-phenylthiophene
SMILESCc1sc(-c2ccccc2)cc1C1=C(C(C)(C)C)CCC1.Cc1sc2ccccc2c1C1=C(C(C)(C)C)CCC1
InChIInChI=1S/C20H24S.C18H22S/c1-14-17(16-11-8-12-18(16)20(2,3)4)13-19(21-14)15-9-6-5-7-10-15;1-12-17(14-8-5-6-11-16(14)19-12)13-9-7-10-15(13)18(2,3)4/h5-7,9-10,13H,8,11-12H2,1-4H3;5-6,8,11H,7,9-10H2,1-4H3
InChIKeyLASMWYNCLAINQQ-UHFFFAOYSA-N
MW566.92 g/mol
LogP12.90
Rot. Bonds3

About 3-(2-tert-butylcyclopenten-1-yl)-2-methyl-1-benzothiophene;3-(2-tert-butylcyclopenten-1-yl)-2-methyl-5-phenylthiophene

3-(2-tert-butylcyclopenten-1-yl)-2-methyl-1-benzothiophene;3-(2-tert-butylcyclopenten-1-yl)-2-methyl-5-phenylthiophene (PubChem CID 163732404) has the molecular formula C38H46S2 and a molecular weight of 566.92 g/mol. Its IUPAC name is 3-(2-tert-butylcyclopenten-1-yl)-2-methyl-1-benzothiophene;3-(2-tert-butylcyclopenten-1-yl)-2-methyl-5-phenylthiophene.

Molecular Properties

Compound Name3-(2-tert-butylcyclopenten-1-yl)-2-methyl-1-benzothiophene;3-(2-tert-butylcyclopenten-1-yl)-2-methyl-5-phenylthiophene
PubChem CID163732404
Molecular FormulaC38H46S2
Molecular Weight566.92 g/mol
Exact Mass566.30
IUPAC Name3-(2-tert-butylcyclopenten-1-yl)-2-methyl-1-benzothiophene;3-(2-tert-butylcyclopenten-1-yl)-2-methyl-5-phenylthiophene
SMILESCc1sc(-c2ccccc2)cc1C1=C(C(C)(C)C)CCC1.Cc1sc2ccccc2c1C1=C(C(C)(C)C)CCC1
InChIInChI=1S/C20H24S.C18H22S/c1-14-17(16-11-8-12-18(16)20(2,3)4)13-19(21-14)15-9-6-5-7-10-15;1-12-17(14-8-5-6-11-16(14)19-12)13-9-7-10-15(13)18(2,3)4/h5-7,9-10,13H,8,11-12H2,1-4H3;5-6,8,11H,7,9-10H2,1-4H3
InChIKeyLASMWYNCLAINQQ-UHFFFAOYSA-N
XLogP12.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.92
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[2-(2-methyl-1-benzothiophen-3-yl)cyclohexen-1-yl]-1-benzothiophene
CID 11143270
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
2-methyl-3-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenta-1,3-dien-1-yl]-5-phenylthiophene
CID 59420001
2-methyl-3-[2-(2-methyl-5-phenylthiophen-3-yl)phenyl]-5-phenylthiophene
CID 90888254
5-(4-bromophenyl)-2-methyl-3-phenylthiophene
CID 156768567
4-[4-[2-[5-[4-(diethylamino)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-diethylaniline
CID 101390044
3-(2-bromophenyl)-2-methyl-1-benzothiophene
CID 147947842
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
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-(5-chloro-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]aniline
CID 139246285
2,3-bis(2-methyl-5-phenylthiophen-3-yl)naphthalene-1,4-dione
CID 101124465

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylcyclopenten-1-yl)-2-methyl-1-benzothiophene;3-(2-tert-butylcyclopenten-1-yl)-2-methyl-5-phenylthiophene?
The IUPAC name of 3-(2-tert-butylcyclopenten-1-yl)-2-methyl-1-benzothiophene;3-(2-tert-butylcyclopenten-1-yl)-2-methyl-5-phenylthiophene (CID 163732404) is 3-(2-tert-butylcyclopenten-1-yl)-2-methyl-1-benzothiophene;3-(2-tert-butylcyclopenten-1-yl)-2-methyl-5-phenylthiophene.
What is the SMILES notation for 3-(2-tert-butylcyclopenten-1-yl)-2-methyl-1-benzothiophene;3-(2-tert-butylcyclopenten-1-yl)-2-methyl-5-phenylthiophene?
The canonical SMILES for 3-(2-tert-butylcyclopenten-1-yl)-2-methyl-1-benzothiophene;3-(2-tert-butylcyclopenten-1-yl)-2-methyl-5-phenylthiophene is Cc1sc(-c2ccccc2)cc1C1=C(C(C)(C)C)CCC1.Cc1sc2ccccc2c1C1=C(C(C)(C)C)CCC1.
What is the InChIKey of 3-(2-tert-butylcyclopenten-1-yl)-2-methyl-1-benzothiophene;3-(2-tert-butylcyclopenten-1-yl)-2-methyl-5-phenylthiophene?
The InChIKey is LASMWYNCLAINQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24S.C18H22S/c1-14-17(16-11-8-12-18(16)20(2,3)4)13-19(21-14)15-9-6-5-7-10-15;1-12-17(14-8-5-6-11-16(14)19-12)13-9-7-10-15(13)18(2,3)4/h5-7,9-10,13H,8,11-12H2,1-4H3;5-6,8,11H,7,9-10H2,1-4H3.
What are the key properties of 3-(2-tert-butylcyclopenten-1-yl)-2-methyl-1-benzothiophene;3-(2-tert-butylcyclopenten-1-yl)-2-methyl-5-phenylthiophene?
3-(2-tert-butylcyclopenten-1-yl)-2-methyl-1-benzothiophene;3-(2-tert-butylcyclopenten-1-yl)-2-methyl-5-phenylthiophene has a molecular weight of 566.92 g/mol, XLogP of 12.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylcyclopenten-1-yl)-2-methyl-1-benzothiophene;3-(2-tert-butylcyclopenten-1-yl)-2-methyl-5-phenylthiophene is sourced from PubChem (CID 163732404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).