(5S)-N-(2-pyridin-3-ylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

C21H25N3O2S — CID 95108930

IUPAC(5S)-N-(2-pyridin-3-ylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESO=C(NCCc1cccnc1)[C@H]1CCc2sc(C(=O)N3CCCC3)cc2C1
InChIInChI=1S/C21H25N3O2S/c25-20(23-9-7-15-4-3-8-22-14-15)16-5-6-18-17(12-16)13-19(27-18)21(26)24-10-1-2-11-24/h3-4,8,13-14,16H,1-2,5-7,9-12H2,(H,23,25)/t16-/m0/s1
InChIKeyKJNYLILAAMYGGJ-INIZCTEOSA-N
MW383.52 g/mol
LogP2.84
Rot. Bonds5

About (5S)-N-(2-pyridin-3-ylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

(5S)-N-(2-pyridin-3-ylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (PubChem CID 95108930) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is (5S)-N-(2-pyridin-3-ylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-(2-pyridin-3-ylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
PubChem CID95108930
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name(5S)-N-(2-pyridin-3-ylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESO=C(NCCc1cccnc1)[C@H]1CCc2sc(C(=O)N3CCCC3)cc2C1
InChIInChI=1S/C21H25N3O2S/c25-20(23-9-7-15-4-3-8-22-14-15)16-5-6-18-17(12-16)13-19(27-18)21(26)24-10-1-2-11-24/h3-4,8,13-14,16H,1-2,5-7,9-12H2,(H,23,25)/t16-/m0/s1
InChIKeyKJNYLILAAMYGGJ-INIZCTEOSA-N
XLogP2.84
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5S)-N-(2-pyridin-3-ylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide with MolForge

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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
N-(2-phenylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 71836483
(5S)-N-(pyridin-4-ylmethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108892
(5R)-2-(morpholine-4-carbonyl)-N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108789
(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
(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
piperidin-1-yl-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
CID 71836586
N-propan-2-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53188076
2-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53188051
(5R)-2-(4-methylpiperidine-1-carbonyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95115215

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(2-pyridin-3-ylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The IUPAC name of (5S)-N-(2-pyridin-3-ylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (CID 95108930) is (5S)-N-(2-pyridin-3-ylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.
What is the SMILES notation for (5S)-N-(2-pyridin-3-ylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The canonical SMILES for (5S)-N-(2-pyridin-3-ylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is O=C(NCCc1cccnc1)[C@H]1CCc2sc(C(=O)N3CCCC3)cc2C1.
What is the InChIKey of (5S)-N-(2-pyridin-3-ylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The InChIKey is KJNYLILAAMYGGJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N3O2S/c25-20(23-9-7-15-4-3-8-22-14-15)16-5-6-18-17(12-16)13-19(27-18)21(26)24-10-1-2-11-24/h3-4,8,13-14,16H,1-2,5-7,9-12H2,(H,23,25)/t16-/m0/s1.
What are the key properties of (5S)-N-(2-pyridin-3-ylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
(5S)-N-(2-pyridin-3-ylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide has a molecular weight of 383.52 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(2-pyridin-3-ylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 95108930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).