N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methylsulfanylpyridine-3-carboxamide

C17H18N2O3S — CID 97042451

IUPACN-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)NC[C@@H](O)c1ccc2c(c1)CCO2
InChIInChI=1S/C17H18N2O3S/c1-23-17-13(3-2-7-18-17)16(21)19-10-14(20)11-4-5-15-12(9-11)6-8-22-15/h2-5,7,9,14,20H,6,8,10H2,1H3,(H,19,21)/t14-/m1/s1
InChIKeyGONUUYFDPUDPLL-CQSZACIVSA-N
MW330.41 g/mol
LogP2.20
Rot. Bonds5

About N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methylsulfanylpyridine-3-carboxamide

N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 97042451) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methylsulfanylpyridine-3-carboxamide
PubChem CID97042451
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)NC[C@@H](O)c1ccc2c(c1)CCO2
InChIInChI=1S/C17H18N2O3S/c1-23-17-13(3-2-7-18-17)16(21)19-10-14(20)11-4-5-15-12(9-11)6-8-22-15/h2-5,7,9,14,20H,6,8,10H2,1H3,(H,19,21)/t14-/m1/s1
InChIKeyGONUUYFDPUDPLL-CQSZACIVSA-N
XLogP2.20
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxy-2-phenylethyl)-2-methylsulfanylpyridine-3-carboxamide
CID 43391291
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-1-methyl-2-oxopyridine-3-carboxamide
CID 71803428
N-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methylsulfanylpyridine-3-carboxamide
CID 95379231
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-3-methylbenzamide
CID 90580695
N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-2-methylsulfanylbenzamide
CID 124892264
2-benzylsulfanyl-N-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]acetamide
CID 97042474
N-[(2R)-2-hydroxypropyl]-2-methylsulfanylpyridine-3-carboxamide
CID 83032320
3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]benzamide
CID 90580722
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-3-methylbutanamide
CID 90580682
ethyl N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]carbamate
CID 71803417
N-(2,3-dihydroxypropyl)-2-methylsulfanylpyridine-3-carboxamide
CID 66175806
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-4-oxochromene-2-carboxamide
CID 90580765

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methylsulfanylpyridine-3-carboxamide (CID 97042451) is N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methylsulfanylpyridine-3-carboxamide is CSc1ncccc1C(=O)NC[C@@H](O)c1ccc2c(c1)CCO2.
What is the InChIKey of N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is GONUUYFDPUDPLL-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-23-17-13(3-2-7-18-17)16(21)19-10-14(20)11-4-5-15-12(9-11)6-8-22-15/h2-5,7,9,14,20H,6,8,10H2,1H3,(H,19,21)/t14-/m1/s1.
What are the key properties of N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methylsulfanylpyridine-3-carboxamide?
N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 97042451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).