2,4-dimethyl-6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,4-benzoxazin-3-one

C27H25N3O4S2 — CID 23408792

IUPAC2,4-dimethyl-6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(=O)CSc3nc4scc(-c5ccc(C(C)C)cc5)c4c(=O)[nH]3)cc2N(C)C1=O
InChIInChI=1S/C27H25N3O4S2/c1-14(2)16-5-7-17(8-6-16)19-12-35-25-23(19)24(32)28-27(29-25)36-13-21(31)18-9-10-22-20(11-18)30(4)26(33)15(3)34-22/h5-12,14-15H,13H2,1-4H3,(H,28,29,32)
InChIKeyBIFFOGOWLOJZFZ-UHFFFAOYSA-N
MW519.65 g/mol
LogP5.49
Rot. Bonds6

About 2,4-dimethyl-6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,4-benzoxazin-3-one

2,4-dimethyl-6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,4-benzoxazin-3-one (PubChem CID 23408792) has the molecular formula C27H25N3O4S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 2,4-dimethyl-6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,4-dimethyl-6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,4-benzoxazin-3-one
PubChem CID23408792
Molecular FormulaC27H25N3O4S2
Molecular Weight519.65 g/mol
Exact Mass519.13
IUPAC Name2,4-dimethyl-6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(=O)CSc3nc4scc(-c5ccc(C(C)C)cc5)c4c(=O)[nH]3)cc2N(C)C1=O
InChIInChI=1S/C27H25N3O4S2/c1-14(2)16-5-7-17(8-6-16)19-12-35-25-23(19)24(32)28-27(29-25)36-13-21(31)18-9-10-22-20(11-18)30(4)26(33)15(3)34-22/h5-12,14-15H,13H2,1-4H3,(H,28,29,32)
InChIKeyBIFFOGOWLOJZFZ-UHFFFAOYSA-N
XLogP5.49
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,4-dimethyl-6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 23408553
2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 40915156
2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7576180
6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one
CID 23408832
2,4-dimethyl-6-[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one
CID 23408817
(3-methylcyclohexyl) 2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 44641754
2-[(3-methylphenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 40517093
N-(4-chloro-2-methylphenyl)-2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 40915094
methyl 2-[[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 40915056
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 2076307
methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7575485
2-[[5-(4-ethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899485

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,4-benzoxazin-3-one?
The IUPAC name of 2,4-dimethyl-6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,4-benzoxazin-3-one (CID 23408792) is 2,4-dimethyl-6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,4-dimethyl-6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 2,4-dimethyl-6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,4-benzoxazin-3-one is CC1Oc2ccc(C(=O)CSc3nc4scc(-c5ccc(C(C)C)cc5)c4c(=O)[nH]3)cc2N(C)C1=O.
What is the InChIKey of 2,4-dimethyl-6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,4-benzoxazin-3-one?
The InChIKey is BIFFOGOWLOJZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S2/c1-14(2)16-5-7-17(8-6-16)19-12-35-25-23(19)24(32)28-27(29-25)36-13-21(31)18-9-10-22-20(11-18)30(4)26(33)15(3)34-22/h5-12,14-15H,13H2,1-4H3,(H,28,29,32).
What are the key properties of 2,4-dimethyl-6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,4-benzoxazin-3-one?
2,4-dimethyl-6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,4-benzoxazin-3-one has a molecular weight of 519.65 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 23408792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).