N-[[(4S)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide

C17H18N2O3S — CID 97040498

IUPACN-[[(4S)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)NC[C@]1(O)CCOc2ccccc21
InChIInChI=1S/C17H18N2O3S/c1-23-16-12(5-4-9-18-16)15(20)19-11-17(21)8-10-22-14-7-3-2-6-13(14)17/h2-7,9,21H,8,10-11H2,1H3,(H,19,20)/t17-/m1/s1
InChIKeyCJLQMJVUJLYQAH-QGZVFWFLSA-N
MW330.41 g/mol
LogP2.20
Rot. Bonds4

About N-[[(4S)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide

N-[[(4S)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 97040498) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[[(4S)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(4S)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide
PubChem CID97040498
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-[[(4S)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)NC[C@]1(O)CCOc2ccccc21
InChIInChI=1S/C17H18N2O3S/c1-23-16-12(5-4-9-18-16)15(20)19-11-17(21)8-10-22-14-7-3-2-6-13(14)17/h2-7,9,21H,8,10-11H2,1H3,(H,19,20)/t17-/m1/s1
InChIKeyCJLQMJVUJLYQAH-QGZVFWFLSA-N
XLogP2.20
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[[(4S)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide (CID 97040498) is N-[[(4S)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[[(4S)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[[(4S)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide is CSc1ncccc1C(=O)NC[C@]1(O)CCOc2ccccc21.
What is the InChIKey of N-[[(4S)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is CJLQMJVUJLYQAH-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-23-16-12(5-4-9-18-16)15(20)19-11-17(21)8-10-22-14-7-3-2-6-13(14)17/h2-7,9,21H,8,10-11H2,1H3,(H,19,20)/t17-/m1/s1.
What are the key properties of N-[[(4S)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide?
N-[[(4S)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 97040498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).