N-[3-[(3-fluorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

C21H25FN2OS — CID 18833731

IUPACN-[3-[(3-fluorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESCC(=O)Nc1sc2c(c1C(c1cccc(F)c1)N1CCCC1)CCCC2
InChIInChI=1S/C21H25FN2OS/c1-14(25)23-21-19(17-9-2-3-10-18(17)26-21)20(24-11-4-5-12-24)15-7-6-8-16(22)13-15/h6-8,13,20H,2-5,9-12H2,1H3,(H,23,25)
InChIKeyPURNSEBREQWTPB-UHFFFAOYSA-N
MW372.51 g/mol
LogP4.91
Rot. Bonds4

About N-[3-[(3-fluorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

N-[3-[(3-fluorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 18833731) has the molecular formula C21H25FN2OS and a molecular weight of 372.51 g/mol. Its IUPAC name is N-[3-[(3-fluorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-[(3-fluorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
PubChem CID18833731
Molecular FormulaC21H25FN2OS
Molecular Weight372.51 g/mol
Exact Mass372.17
IUPAC NameN-[3-[(3-fluorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESCC(=O)Nc1sc2c(c1C(c1cccc(F)c1)N1CCCC1)CCCC2
InChIInChI=1S/C21H25FN2OS/c1-14(25)23-21-19(17-9-2-3-10-18(17)26-21)20(24-11-4-5-12-24)15-7-6-8-16(22)13-15/h6-8,13,20H,2-5,9-12H2,1H3,(H,23,25)
InChIKeyPURNSEBREQWTPB-UHFFFAOYSA-N
XLogP4.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(3-fluorophenyl)-piperidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 18833732
N-[3-[(3-chlorophenyl)-piperidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 18833740
N-[3-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 18833765
N-[3-[(R)-piperidin-1-yl(pyridin-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 1187909
N-[3-[(4-methylpiperidin-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 3303776
N-[3-[(R)-(4-chlorophenyl)-morpholin-4-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 1281709
N-[3-[(4-chlorophenyl)-morpholin-4-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 5019822
N-[3-[(4-phenylpiperazin-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 18833775
N-[3-[(R)-(3-fluorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479779
N-[3-[(S)-(3,4-dimethoxyphenyl)-piperidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93479105
N-[3-[(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 18833752
ethyl 4-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 18833761

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-fluorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The IUPAC name of N-[3-[(3-fluorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 18833731) is N-[3-[(3-fluorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.
What is the SMILES notation for N-[3-[(3-fluorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The canonical SMILES for N-[3-[(3-fluorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is CC(=O)Nc1sc2c(c1C(c1cccc(F)c1)N1CCCC1)CCCC2.
What is the InChIKey of N-[3-[(3-fluorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The InChIKey is PURNSEBREQWTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2OS/c1-14(25)23-21-19(17-9-2-3-10-18(17)26-21)20(24-11-4-5-12-24)15-7-6-8-16(22)13-15/h6-8,13,20H,2-5,9-12H2,1H3,(H,23,25).
What are the key properties of N-[3-[(3-fluorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
N-[3-[(3-fluorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 372.51 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-fluorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 18833731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).