4-ethyl-6-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one

C23H23N3O4S — CID 23408331

IUPAC4-ethyl-6-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(C(=O)C(C)n3cnc4sc5c(c4c3=O)CCCC5)cc21
InChIInChI=1S/C23H23N3O4S/c1-3-25-16-10-14(8-9-17(16)30-11-19(25)27)21(28)13(2)26-12-24-22-20(23(26)29)15-6-4-5-7-18(15)31-22/h8-10,12-13H,3-7,11H2,1-2H3
InChIKeyDFFWRMRBXDWOGO-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.53
Rot. Bonds4

About 4-ethyl-6-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one

4-ethyl-6-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one (PubChem CID 23408331) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 4-ethyl-6-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-ethyl-6-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one
PubChem CID23408331
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name4-ethyl-6-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(C(=O)C(C)n3cnc4sc5c(c4c3=O)CCCC5)cc21
InChIInChI=1S/C23H23N3O4S/c1-3-25-16-10-14(8-9-17(16)30-11-19(25)27)21(28)13(2)26-12-24-22-20(23(26)29)15-6-4-5-7-18(15)31-22/h8-10,12-13H,3-7,11H2,1-2H3
InChIKeyDFFWRMRBXDWOGO-UHFFFAOYSA-N
XLogP3.53
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-ethyl-6-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-ethyl-1,4-benzoxazin-3-one
CID 23408341
6-[2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 23408591
3-(1-oxo-1-phenylpropan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 20999033
6-[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408402
N-(2-methoxyphenyl)-5-methyl-4-oxo-3-[1-oxo-1-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 23409085
(2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoic acid
CID 1162346
6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-methyl-1,4-benzoxazin-3-one
CID 23408225
N-(4-bromophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 44639079
6-[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-4H-1,4-benzoxazin-3-one
CID 23408171
4-[[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106971
(2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 1412625
N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 44638749

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-ethyl-6-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one (CID 23408331) is 4-ethyl-6-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-ethyl-6-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-ethyl-6-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one is CCN1C(=O)COc2ccc(C(=O)C(C)n3cnc4sc5c(c4c3=O)CCCC5)cc21.
What is the InChIKey of 4-ethyl-6-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one?
The InChIKey is DFFWRMRBXDWOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-3-25-16-10-14(8-9-17(16)30-11-19(25)27)21(28)13(2)26-12-24-22-20(23(26)29)15-6-4-5-7-18(15)31-22/h8-10,12-13H,3-7,11H2,1-2H3.
What are the key properties of 4-ethyl-6-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one?
4-ethyl-6-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one has a molecular weight of 437.52 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 23408331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).