S-[[7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methyl] ethanethioate

C19H25N3O3S — CID 122440703

IUPACS-[[7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methyl] ethanethioate
SMILESCC(=O)SCc1cnc2ccc(CCCNC(=O)OC(C)(C)C)cc2n1
InChIInChI=1S/C19H25N3O3S/c1-13(23)26-12-15-11-21-16-8-7-14(10-17(16)22-15)6-5-9-20-18(24)25-19(2,3)4/h7-8,10-11H,5-6,9,12H2,1-4H3,(H,20,24)
InChIKeyAVHSFDRKRVHKHX-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.87
Rot. Bonds6

About S-[[7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methyl] ethanethioate

S-[[7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methyl] ethanethioate (PubChem CID 122440703) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is S-[[7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methyl] ethanethioate
PubChem CID122440703
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC NameS-[[7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methyl] ethanethioate
SMILESCC(=O)SCc1cnc2ccc(CCCNC(=O)OC(C)(C)C)cc2n1
InChIInChI=1S/C19H25N3O3S/c1-13(23)26-12-15-11-21-16-8-7-14(10-17(16)22-15)6-5-9-20-18(24)25-19(2,3)4/h7-8,10-11H,5-6,9,12H2,1-4H3,(H,20,24)
InChIKeyAVHSFDRKRVHKHX-UHFFFAOYSA-N
XLogP3.87
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl [7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methanesulfonate
CID 175060309
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[3-(5-amino-3-pyridinyl)propyl]carbamate
CID 122510246
tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate
CID 125470334
tert-butyl N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate
CID 175150532
tert-butyl N-[5-(4-methoxyphenyl)pentyl]carbamate
CID 11716285
tert-butyl N-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]propyl]carbamate
CID 58289776
tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
tert-butyl N-[2-[(5-dodecyl-1,3-benzoxazol-2-yl)amino]ethyl]carbamate
CID 162755843
tert-butyl N-(2-pyrimidin-2-ylethyl)carbamate
CID 96537570
tert-butyl N-[4-(3-aminophenyl)butyl]carbamate
CID 122523747

Frequently Asked Questions

What is the IUPAC name of S-[[7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methyl] ethanethioate?
The IUPAC name of S-[[7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methyl] ethanethioate (CID 122440703) is S-[[7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methyl] ethanethioate?
The canonical SMILES for S-[[7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methyl] ethanethioate is CC(=O)SCc1cnc2ccc(CCCNC(=O)OC(C)(C)C)cc2n1.
What is the InChIKey of S-[[7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methyl] ethanethioate?
The InChIKey is AVHSFDRKRVHKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-13(23)26-12-15-11-21-16-8-7-14(10-17(16)22-15)6-5-9-20-18(24)25-19(2,3)4/h7-8,10-11H,5-6,9,12H2,1-4H3,(H,20,24).
What are the key properties of S-[[7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methyl] ethanethioate?
S-[[7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methyl] ethanethioate has a molecular weight of 375.49 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoxalin-2-yl]methyl] ethanethioate is sourced from PubChem (CID 122440703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).