[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C20H22FNOS — CID 55805135

IUPAC[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCC2)N1CCCC1Cc1cccc(F)c1
InChIInChI=1S/C20H22FNOS/c21-16-7-3-5-14(11-16)12-17-8-4-10-22(17)20(23)19-13-15-6-1-2-9-18(15)24-19/h3,5,7,11,13,17H,1-2,4,6,8-10,12H2
InChIKeyAPIWQKVDMLLCQQ-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.61
Rot. Bonds3

About [2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 55805135) has the molecular formula C20H22FNOS and a molecular weight of 343.47 g/mol. Its IUPAC name is [2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID55805135
Molecular FormulaC20H22FNOS
Molecular Weight343.47 g/mol
Exact Mass343.14
IUPAC Name[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCC2)N1CCCC1Cc1cccc(F)c1
InChIInChI=1S/C20H22FNOS/c21-16-7-3-5-14(11-16)12-17-8-4-10-22(17)20(23)19-13-15-6-1-2-9-18(15)24-19/h3,5,7,11,13,17H,1-2,4,6,8-10,12H2
InChIKeyAPIWQKVDMLLCQQ-UHFFFAOYSA-N
XLogP4.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 90484147
2-amino-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 119296824
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 71880144
[2-(3-bromopropyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 80677081
6-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 94106743
N-methyl-1-[(2R)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]methanesulfonamide
CID 96529077
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 136515250
[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
CID 55808202
[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 99796063
3-fluoro-N-[5-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
CID 55877832
3-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 55805326
1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 55808363

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 55805135) is [2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is O=C(c1cc2c(s1)CCCC2)N1CCCC1Cc1cccc(F)c1.
What is the InChIKey of [2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is APIWQKVDMLLCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNOS/c21-16-7-3-5-14(11-16)12-17-8-4-10-22(17)20(23)19-13-15-6-1-2-9-18(15)24-19/h3,5,7,11,13,17H,1-2,4,6,8-10,12H2.
What are the key properties of [2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 343.47 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 55805135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).