(3S)-N-[(R)-phenyl(pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide

C21H18N2OS — CID 97214646

IUPAC(3S)-N-[(R)-phenyl(pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(N[C@H](c1ccccc1)c1cccnc1)[C@H]1CSc2ccccc21
InChIInChI=1S/C21H18N2OS/c24-21(18-14-25-19-11-5-4-10-17(18)19)23-20(15-7-2-1-3-8-15)16-9-6-12-22-13-16/h1-13,18,20H,14H2,(H,23,24)/t18-,20+/m0/s1
InChIKeyLLHORLVBIOEIFH-AZUAARDMSA-N
MW346.46 g/mol
LogP4.18
Rot. Bonds4

About (3S)-N-[(R)-phenyl(pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide

(3S)-N-[(R)-phenyl(pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 97214646) has the molecular formula C21H18N2OS and a molecular weight of 346.46 g/mol. Its IUPAC name is (3S)-N-[(R)-phenyl(pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(R)-phenyl(pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID97214646
Molecular FormulaC21H18N2OS
Molecular Weight346.46 g/mol
Exact Mass346.11
IUPAC Name(3S)-N-[(R)-phenyl(pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(N[C@H](c1ccccc1)c1cccnc1)[C@H]1CSc2ccccc21
InChIInChI=1S/C21H18N2OS/c24-21(18-14-25-19-11-5-4-10-17(18)19)23-20(15-7-2-1-3-8-15)16-9-6-12-22-13-16/h1-13,18,20H,14H2,(H,23,24)/t18-,20+/m0/s1
InChIKeyLLHORLVBIOEIFH-AZUAARDMSA-N
XLogP4.18
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[(S)-phenyl(pyridin-3-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 97213427
N-[cyano(phenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993515
2-phenyl-N-[phenyl(pyridin-3-yl)methyl]cyclopropane-1-carboxamide
CID 86777242
2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-3,3-dimethylbutanoic acid
CID 79213216
N-(1-aminobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79214006
N-(3-fluoro-2-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 75504594
2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylsulfanylbutanoic acid
CID 79212238
N-benzhydryl-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 57256640
1-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 79213970
2-methyl-3-(methylamino)-N-[phenyl(pyridin-3-yl)methyl]propanamide
CID 119875686
N-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]benzamide
CID 92500168
N-(5-chloropyrazin-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 107595846

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(R)-phenyl(pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (3S)-N-[(R)-phenyl(pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 97214646) is (3S)-N-[(R)-phenyl(pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (3S)-N-[(R)-phenyl(pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (3S)-N-[(R)-phenyl(pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide is O=C(N[C@H](c1ccccc1)c1cccnc1)[C@H]1CSc2ccccc21.
What is the InChIKey of (3S)-N-[(R)-phenyl(pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is LLHORLVBIOEIFH-AZUAARDMSA-N. The full InChI is InChI=1S/C21H18N2OS/c24-21(18-14-25-19-11-5-4-10-17(18)19)23-20(15-7-2-1-3-8-15)16-9-6-12-22-13-16/h1-13,18,20H,14H2,(H,23,24)/t18-,20+/m0/s1.
What are the key properties of (3S)-N-[(R)-phenyl(pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
(3S)-N-[(R)-phenyl(pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 346.46 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(R)-phenyl(pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 97214646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).