2-[(4-propanoyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]acetic acid

C16H21NO4S — CID 82355284

IUPAC2-[(4-propanoyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]acetic acid
SMILESCCC(=O)N1CC(C(C)C)Oc2ccc(SCC(=O)O)cc21
InChIInChI=1S/C16H21NO4S/c1-4-15(18)17-8-14(10(2)3)21-13-6-5-11(7-12(13)17)22-9-16(19)20/h5-7,10,14H,4,8-9H2,1-3H3,(H,19,20)
InChIKeyNKESLWCGCPTGIP-UHFFFAOYSA-N
MW323.41 g/mol
LogP3.02
Rot. Bonds5

About 2-[(4-propanoyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]acetic acid

2-[(4-propanoyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]acetic acid (PubChem CID 82355284) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 2-[(4-propanoyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-propanoyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]acetic acid
PubChem CID82355284
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name2-[(4-propanoyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]acetic acid
SMILESCCC(=O)N1CC(C(C)C)Oc2ccc(SCC(=O)O)cc21
InChIInChI=1S/C16H21NO4S/c1-4-15(18)17-8-14(10(2)3)21-13-6-5-11(7-12(13)17)22-9-16(19)20/h5-7,10,14H,4,8-9H2,1-3H3,(H,19,20)
InChIKeyNKESLWCGCPTGIP-UHFFFAOYSA-N
XLogP3.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-propanoyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]acetic acid with MolForge

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Related Compounds

2-[(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid
CID 95966717
2-(6-ethyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
CID 82142565
1-(4-acetyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-aminopropan-1-one
CID 82340565
1-[6-(4-amino-1-hydroxybutyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 82340785
1-[7-(aminomethyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylbutan-1-one
CID 82339390
3-[(4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
CID 82355041
2-[[4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]sulfanyl]acetic acid
CID 95966728
2-(6-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid
CID 82142611
1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 82340817
2-[(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid
CID 82355270
2-amino-1-(2-propan-2-yl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-1-ol
CID 82340486
2-(5-amino-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
CID 82345860

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propanoyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-propanoyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]acetic acid (CID 82355284) is 2-[(4-propanoyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-propanoyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-propanoyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]acetic acid is CCC(=O)N1CC(C(C)C)Oc2ccc(SCC(=O)O)cc21.
What is the InChIKey of 2-[(4-propanoyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]acetic acid?
The InChIKey is NKESLWCGCPTGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-4-15(18)17-8-14(10(2)3)21-13-6-5-11(7-12(13)17)22-9-16(19)20/h5-7,10,14H,4,8-9H2,1-3H3,(H,19,20).
What are the key properties of 2-[(4-propanoyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]acetic acid?
2-[(4-propanoyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]acetic acid has a molecular weight of 323.41 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propanoyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]acetic acid is sourced from PubChem (CID 82355284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).