N-tert-butyl-2-[[(4S)-5-cyano-4-(3,5-dibromo-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

C18H19Br2N3O3S — CID 1282623

IUPACN-tert-butyl-2-[[(4S)-5-cyano-4-(3,5-dibromo-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSC1=C(C#N)[C@H](c2cc(Br)c(O)c(Br)c2)CC(=O)N1
InChIInChI=1S/C18H19Br2N3O3S/c1-18(2,3)23-15(25)8-27-17-11(7-21)10(6-14(24)22-17)9-4-12(19)16(26)13(20)5-9/h4-5,10,26H,6,8H2,1-3H3,(H,22,24)(H,23,25)/t10-/m0/s1
InChIKeyFECZXUPQHUQVNP-JTQLQIEISA-N
MW517.24 g/mol
LogP3.90
Rot. Bonds4

About N-tert-butyl-2-[[(4S)-5-cyano-4-(3,5-dibromo-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

N-tert-butyl-2-[[(4S)-5-cyano-4-(3,5-dibromo-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 1282623) has the molecular formula C18H19Br2N3O3S and a molecular weight of 517.24 g/mol. Its IUPAC name is N-tert-butyl-2-[[(4S)-5-cyano-4-(3,5-dibromo-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[(4S)-5-cyano-4-(3,5-dibromo-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
PubChem CID1282623
Molecular FormulaC18H19Br2N3O3S
Molecular Weight517.24 g/mol
Exact Mass514.95
IUPAC NameN-tert-butyl-2-[[(4S)-5-cyano-4-(3,5-dibromo-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSC1=C(C#N)[C@H](c2cc(Br)c(O)c(Br)c2)CC(=O)N1
InChIInChI=1S/C18H19Br2N3O3S/c1-18(2,3)23-15(25)8-27-17-11(7-21)10(6-14(24)22-17)9-4-12(19)16(26)13(20)5-9/h4-5,10,26H,6,8H2,1-3H3,(H,22,24)(H,23,25)/t10-/m0/s1
InChIKeyFECZXUPQHUQVNP-JTQLQIEISA-N
XLogP3.90
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.24
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-tert-butyl-2-[[(4S)-5-cyano-4-(3,5-dibromo-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[(4S)-5-cyano-4-(3,5-dibromo-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[(4S)-5-cyano-4-(3,5-dibromo-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 1282623) is N-tert-butyl-2-[[(4S)-5-cyano-4-(3,5-dibromo-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[(4S)-5-cyano-4-(3,5-dibromo-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[(4S)-5-cyano-4-(3,5-dibromo-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is CC(C)(C)NC(=O)CSC1=C(C#N)[C@H](c2cc(Br)c(O)c(Br)c2)CC(=O)N1.
What is the InChIKey of N-tert-butyl-2-[[(4S)-5-cyano-4-(3,5-dibromo-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The InChIKey is FECZXUPQHUQVNP-JTQLQIEISA-N. The full InChI is InChI=1S/C18H19Br2N3O3S/c1-18(2,3)23-15(25)8-27-17-11(7-21)10(6-14(24)22-17)9-4-12(19)16(26)13(20)5-9/h4-5,10,26H,6,8H2,1-3H3,(H,22,24)(H,23,25)/t10-/m0/s1.
What are the key properties of N-tert-butyl-2-[[(4S)-5-cyano-4-(3,5-dibromo-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[(4S)-5-cyano-4-(3,5-dibromo-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 517.24 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[(4S)-5-cyano-4-(3,5-dibromo-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 1282623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).