methyl 2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)sulfanyl]acetate

C13H13NO4S2 — CID 10733818

IUPACmethyl 2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc2sc3c(c2c(=O)o1)CCCC3
InChIInChI=1S/C13H13NO4S2/c1-17-9(15)6-19-13-14-11-10(12(16)18-13)7-4-2-3-5-8(7)20-11/h2-6H2,1H3
InChIKeyVWNNYDTZUQQBBD-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.39
Rot. Bonds3

About methyl 2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)sulfanyl]acetate

methyl 2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)sulfanyl]acetate (PubChem CID 10733818) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl 2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)sulfanyl]acetate
PubChem CID10733818
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Namemethyl 2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc2sc3c(c2c(=O)o1)CCCC3
InChIInChI=1S/C13H13NO4S2/c1-17-9(15)6-19-13-14-11-10(12(16)18-13)7-4-2-3-5-8(7)20-11/h2-6H2,1H3
InChIKeyVWNNYDTZUQQBBD-UHFFFAOYSA-N
XLogP2.39
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)sulfanyl]acetate with MolForge

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Related Compounds

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CID 2790920
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CID 2850256
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CID 2829045
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CID 384428
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CID 659076
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CID 10060710
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CID 10331933
CID 10331933

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)sulfanyl]acetate (CID 10733818) is methyl 2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)sulfanyl]acetate is COC(=O)CSc1nc2sc3c(c2c(=O)o1)CCCC3.
What is the InChIKey of methyl 2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)sulfanyl]acetate?
The InChIKey is VWNNYDTZUQQBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c1-17-9(15)6-19-13-14-11-10(12(16)18-13)7-4-2-3-5-8(7)20-11/h2-6H2,1H3.
What are the key properties of methyl 2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)sulfanyl]acetate?
methyl 2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)sulfanyl]acetate has a molecular weight of 311.38 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 10733818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).