N-tert-butyl-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide

C20H23N3O3S — CID 3160850

IUPACN-tert-butyl-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSC1=C(C#N)C(c2ccco2)C2=C(CCCC2=O)N1
InChIInChI=1S/C20H23N3O3S/c1-20(2,3)23-16(25)11-27-19-12(10-21)17(15-8-5-9-26-15)18-13(22-19)6-4-7-14(18)24/h5,8-9,17,22H,4,6-7,11H2,1-3H3,(H,23,25)
InChIKeyCHQBBHHKIOMZCF-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.36
Rot. Bonds4

About N-tert-butyl-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide

N-tert-butyl-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide (PubChem CID 3160850) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-tert-butyl-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
PubChem CID3160850
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC NameN-tert-butyl-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSC1=C(C#N)C(c2ccco2)C2=C(CCCC2=O)N1
InChIInChI=1S/C20H23N3O3S/c1-20(2,3)23-16(25)11-27-19-12(10-21)17(15-8-5-9-26-15)18-13(22-19)6-4-7-14(18)24/h5,8-9,17,22H,4,6-7,11H2,1-3H3,(H,23,25)
InChIKeyCHQBBHHKIOMZCF-UHFFFAOYSA-N
XLogP3.36
TPSA95.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide (CID 3160850) is N-tert-butyl-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide is CC(C)(C)NC(=O)CSC1=C(C#N)C(c2ccco2)C2=C(CCCC2=O)N1.
What is the InChIKey of N-tert-butyl-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide?
The InChIKey is CHQBBHHKIOMZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-20(2,3)23-16(25)11-27-19-12(10-21)17(15-8-5-9-26-15)18-13(22-19)6-4-7-14(18)24/h5,8-9,17,22H,4,6-7,11H2,1-3H3,(H,23,25).
What are the key properties of N-tert-butyl-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide has a molecular weight of 385.49 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3160850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).