5-(2-methylpropyl)-2-(2-phenylethenyl)thieno[2,3-d][1,3]oxazin-4-one

C18H17NO2S — CID 4046501

IUPAC5-(2-methylpropyl)-2-(2-phenylethenyl)thieno[2,3-d][1,3]oxazin-4-one
SMILESCC(C)Cc1csc2nc(C=Cc3ccccc3)oc(=O)c12
InChIInChI=1S/C18H17NO2S/c1-12(2)10-14-11-22-17-16(14)18(20)21-15(19-17)9-8-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3
InChIKeyBDQQRTARQXCRJO-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.62
Rot. Bonds4

About 5-(2-methylpropyl)-2-(2-phenylethenyl)thieno[2,3-d][1,3]oxazin-4-one

5-(2-methylpropyl)-2-(2-phenylethenyl)thieno[2,3-d][1,3]oxazin-4-one (PubChem CID 4046501) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 5-(2-methylpropyl)-2-(2-phenylethenyl)thieno[2,3-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name5-(2-methylpropyl)-2-(2-phenylethenyl)thieno[2,3-d][1,3]oxazin-4-one
PubChem CID4046501
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name5-(2-methylpropyl)-2-(2-phenylethenyl)thieno[2,3-d][1,3]oxazin-4-one
SMILESCC(C)Cc1csc2nc(C=Cc3ccccc3)oc(=O)c12
InChIInChI=1S/C18H17NO2S/c1-12(2)10-14-11-22-17-16(14)18(20)21-15(19-17)9-8-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3
InChIKeyBDQQRTARQXCRJO-UHFFFAOYSA-N
XLogP4.62
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-ethyl-2-[(Z)-2-phenylethenyl]thieno[2,3-d][1,3]oxazin-4-one
CID 92993671
5,8-dichloro-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-4-one
CID 134096982
5-(2-methylpropyl)-2-(phenoxymethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 60528030
5-methyl-2-[(E)-2-phenylethenyl]-1,3-oxazin-6-one
CID 11790547
2-[2-[(E)-2-phenylethenyl]-5-propan-2-yl-1,3-oxazol-4-yl]acetic acid
CID 13282954
5-(2-methylpropyl)-2-thiophen-3-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47297455
6-bromo-2-(2-phenylethenyl)-3,1-benzoxazin-4-one
CID 2878832
6-iodo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-4-one
CID 53329594
2-[5-methyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]acetate
CID 22933228
ethyl 2-[5-methyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]acetate
CID 102525602
2-(3,4-dihydroxyphenyl)-5-(2-methylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 176513898
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine
CID 71888229

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-2-(2-phenylethenyl)thieno[2,3-d][1,3]oxazin-4-one?
The IUPAC name of 5-(2-methylpropyl)-2-(2-phenylethenyl)thieno[2,3-d][1,3]oxazin-4-one (CID 4046501) is 5-(2-methylpropyl)-2-(2-phenylethenyl)thieno[2,3-d][1,3]oxazin-4-one.
What is the SMILES notation for 5-(2-methylpropyl)-2-(2-phenylethenyl)thieno[2,3-d][1,3]oxazin-4-one?
The canonical SMILES for 5-(2-methylpropyl)-2-(2-phenylethenyl)thieno[2,3-d][1,3]oxazin-4-one is CC(C)Cc1csc2nc(C=Cc3ccccc3)oc(=O)c12.
What is the InChIKey of 5-(2-methylpropyl)-2-(2-phenylethenyl)thieno[2,3-d][1,3]oxazin-4-one?
The InChIKey is BDQQRTARQXCRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-12(2)10-14-11-22-17-16(14)18(20)21-15(19-17)9-8-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 5-(2-methylpropyl)-2-(2-phenylethenyl)thieno[2,3-d][1,3]oxazin-4-one?
5-(2-methylpropyl)-2-(2-phenylethenyl)thieno[2,3-d][1,3]oxazin-4-one has a molecular weight of 311.41 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-2-(2-phenylethenyl)thieno[2,3-d][1,3]oxazin-4-one is sourced from PubChem (CID 4046501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).