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

C20H17NO4S — CID 3910502

IUPACmethyl 4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(C=Cc2nc3sc4c(c3c(=O)o2)CCCC4)cc1
InChIInChI=1S/C20H17NO4S/c1-24-19(22)13-9-6-12(7-10-13)8-11-16-21-18-17(20(23)25-16)14-4-2-3-5-15(14)26-18/h6-11H,2-5H2,1H3
InChIKeyZRZVNMXVYYRQFT-UHFFFAOYSA-N
MW367.43 g/mol
LogP4.09
Rot. Bonds3

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

methyl 4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)ethenyl]benzoate (PubChem CID 3910502) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is methyl 4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)ethenyl]benzoate
PubChem CID3910502
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Namemethyl 4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(C=Cc2nc3sc4c(c3c(=O)o2)CCCC4)cc1
InChIInChI=1S/C20H17NO4S/c1-24-19(22)13-9-6-12(7-10-13)8-11-16-21-18-17(20(23)25-16)14-4-2-3-5-15(14)26-18/h6-11H,2-5H2,1H3
InChIKeyZRZVNMXVYYRQFT-UHFFFAOYSA-N
XLogP4.09
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

10-[(Z)-2-(furan-2-yl)ethenyl]-11-oxa-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 92966133
methyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate
CID 3856017
methyl 4-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 3988208
5-methyl-4-oxa-8-thia-6-azatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 4633853
methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride
CID 2791287
methyl 4-[(E)-3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)prop-1-enyl]benzoate
CID 8749309
methyl 4-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 40781334
methyl 4-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 4014384
2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
CID 694866
methyl 4-[11-(cyclopropanecarbonyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]benzoate
CID 11516675
methyl 2-methyl-5-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]furan-3-carboxylate
CID 7739073
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)ethenyl]benzoate?
The IUPAC name of methyl 4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)ethenyl]benzoate (CID 3910502) is methyl 4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)ethenyl]benzoate.
What is the SMILES notation for methyl 4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)ethenyl]benzoate?
The canonical SMILES for methyl 4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)ethenyl]benzoate is COC(=O)c1ccc(C=Cc2nc3sc4c(c3c(=O)o2)CCCC4)cc1.
What is the InChIKey of methyl 4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)ethenyl]benzoate?
The InChIKey is ZRZVNMXVYYRQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-24-19(22)13-9-6-12(7-10-13)8-11-16-21-18-17(20(23)25-16)14-4-2-3-5-15(14)26-18/h6-11H,2-5H2,1H3.
What are the key properties of methyl 4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)ethenyl]benzoate?
methyl 4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)ethenyl]benzoate has a molecular weight of 367.43 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)ethenyl]benzoate is sourced from PubChem (CID 3910502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).