N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-oxochromene-3-carboxamide

C16H19NO4S — CID 95984367

IUPACN-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-oxochromene-3-carboxamide
SMILESCSCC[C@](C)(O)CNC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C16H19NO4S/c1-16(20,7-8-22-2)10-17-14(18)12-9-11-5-3-4-6-13(11)21-15(12)19/h3-6,9,20H,7-8,10H2,1-2H3,(H,17,18)/t16-/m0/s1
InChIKeyLRSJQWCNQNXEMH-INIZCTEOSA-N
MW321.40 g/mol
LogP2.03
Rot. Bonds6

About N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-oxochromene-3-carboxamide

N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-oxochromene-3-carboxamide (PubChem CID 95984367) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-oxochromene-3-carboxamide
PubChem CID95984367
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC NameN-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-oxochromene-3-carboxamide
SMILESCSCC[C@](C)(O)CNC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C16H19NO4S/c1-16(20,7-8-22-2)10-17-14(18)12-9-11-5-3-4-6-13(11)21-15(12)19/h3-6,9,20H,7-8,10H2,1-2H3,(H,17,18)/t16-/m0/s1
InChIKeyLRSJQWCNQNXEMH-INIZCTEOSA-N
XLogP2.03
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-1-benzofuran-2-carboxamide
CID 71787283
N-(2-hydroxy-2-methyl-4-phenylbutyl)-2-oxochromene-3-carboxamide
CID 90498518
N-(2,2-dimethylpropyl)-2-oxochromene-3-carboxamide
CID 110473782
2-chloro-N-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzamide
CID 95984298
N-tert-butyl-2-oxochromene-3-carboxamide
CID 2798381
N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-2,5-dimethylfuran-3-carboxamide
CID 71787269
2-oxo-N-pent-3-ynylchromene-3-carboxamide
CID 115977302
2-oxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]chromene-3-carboxamide
CID 56742375
[2-[2-[(2-oxochromene-3-carbonyl)amino]ethylcarbamoyl]phenyl] acetate
CID 6612133
N-carbamoyl-2-oxochromene-3-carboxamide
CID 849924
N-[3-(dimethylamino)-3-oxopropyl]-2-oxochromene-3-carboxamide
CID 91954791
methyl N-(2-oxochromene-3-carbonyl)carbamate
CID 901757

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-oxochromene-3-carboxamide (CID 95984367) is N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-oxochromene-3-carboxamide is CSCC[C@](C)(O)CNC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-oxochromene-3-carboxamide?
The InChIKey is LRSJQWCNQNXEMH-INIZCTEOSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-16(20,7-8-22-2)10-17-14(18)12-9-11-5-3-4-6-13(11)21-15(12)19/h3-6,9,20H,7-8,10H2,1-2H3,(H,17,18)/t16-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-oxochromene-3-carboxamide?
N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-oxochromene-3-carboxamide has a molecular weight of 321.40 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 95984367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).