(4-phenylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C21H18O2S — CID 7238987

IUPAC(4-phenylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(OCc1ccc(-c2ccccc2)cc1)c1cc2c(s1)CCC2
InChIInChI=1S/C21H18O2S/c22-21(20-13-18-7-4-8-19(18)24-20)23-14-15-9-11-17(12-10-15)16-5-2-1-3-6-16/h1-3,5-6,9-13H,4,7-8,14H2
InChIKeyMSUUKVMIKWMJCK-UHFFFAOYSA-N
MW334.44 g/mol
LogP5.26
Rot. Bonds4

About (4-phenylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

(4-phenylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 7238987) has the molecular formula C21H18O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is (4-phenylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name(4-phenylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID7238987
Molecular FormulaC21H18O2S
Molecular Weight334.44 g/mol
Exact Mass334.10
IUPAC Name(4-phenylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(OCc1ccc(-c2ccccc2)cc1)c1cc2c(s1)CCC2
InChIInChI=1S/C21H18O2S/c22-21(20-13-18-7-4-8-19(18)24-20)23-14-15-9-11-17(12-10-15)16-5-2-1-3-6-16/h1-3,5-6,9-13H,4,7-8,14H2
InChIKeyMSUUKVMIKWMJCK-UHFFFAOYSA-N
XLogP5.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.44
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methoxycarbonylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623818
(6-chloro-3-pyridinyl)methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 55535082
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623477
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352161
(2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 119367305
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238600
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352101
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352102
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615890
[2-oxo-2-(4-phenoxyanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238979
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 4844074

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of (4-phenylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 7238987) is (4-phenylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for (4-phenylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for (4-phenylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is O=C(OCc1ccc(-c2ccccc2)cc1)c1cc2c(s1)CCC2.
What is the InChIKey of (4-phenylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is MSUUKVMIKWMJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2S/c22-21(20-13-18-7-4-8-19(18)24-20)23-14-15-9-11-17(12-10-15)16-5-2-1-3-6-16/h1-3,5-6,9-13H,4,7-8,14H2.
What are the key properties of (4-phenylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
(4-phenylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 334.44 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 7238987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).