N-(2-phenylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

C22H26N2O2S — CID 71836483

IUPACN-(2-phenylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESO=C(NCCc1ccccc1)C1CCc2sc(C(=O)N3CCCC3)cc2C1
InChIInChI=1S/C22H26N2O2S/c25-21(23-11-10-16-6-2-1-3-7-16)17-8-9-19-18(14-17)15-20(27-19)22(26)24-12-4-5-13-24/h1-3,6-7,15,17H,4-5,8-14H2,(H,23,25)
InChIKeyLSIMVBIXLJIUAT-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.45
Rot. Bonds5

About N-(2-phenylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

N-(2-phenylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (PubChem CID 71836483) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is N-(2-phenylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
PubChem CID71836483
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC NameN-(2-phenylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESO=C(NCCc1ccccc1)C1CCc2sc(C(=O)N3CCCC3)cc2C1
InChIInChI=1S/C22H26N2O2S/c25-21(23-11-10-16-6-2-1-3-7-16)17-8-9-19-18(14-17)15-20(27-19)22(26)24-12-4-5-13-24/h1-3,6-7,15,17H,4-5,8-14H2,(H,23,25)
InChIKeyLSIMVBIXLJIUAT-UHFFFAOYSA-N
XLogP3.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-N-(2-pyridin-4-ylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108931
(5S)-N-(2-pyridin-3-ylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108930
(5R)-2-(morpholine-4-carbonyl)-N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108789
(5S)-N-(pyridin-4-ylmethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108892
(5R)-N-(3-methoxypropyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108913
(5S)-2-(azepane-1-carbonyl)-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95109146
2-(piperidine-1-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 71836454
(5S)-2-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95109142
2-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53188044
N-(2-methylphenyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53187912
N-propan-2-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53188076
N-(2-fluorophenyl)-2-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53187962

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The IUPAC name of N-(2-phenylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (CID 71836483) is N-(2-phenylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.
What is the SMILES notation for N-(2-phenylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The canonical SMILES for N-(2-phenylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is O=C(NCCc1ccccc1)C1CCc2sc(C(=O)N3CCCC3)cc2C1.
What is the InChIKey of N-(2-phenylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The InChIKey is LSIMVBIXLJIUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c25-21(23-11-10-16-6-2-1-3-7-16)17-8-9-19-18(14-17)15-20(27-19)22(26)24-12-4-5-13-24/h1-3,6-7,15,17H,4-5,8-14H2,(H,23,25).
What are the key properties of N-(2-phenylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
N-(2-phenylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide has a molecular weight of 382.53 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 71836483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).