6-[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanoyl]-4-propyl-1,4-benzoxazin-3-one

C27H25N3O4S2 — CID 23408431

IUPAC6-[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanoyl]-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)COc2ccc(C(=O)C(C)Sc3nc4scc(-c5ccc(C)cc5)c4c(=O)[nH]3)cc21
InChIInChI=1S/C27H25N3O4S2/c1-4-11-30-20-12-18(9-10-21(20)34-13-22(30)31)24(32)16(3)36-27-28-25(33)23-19(14-35-26(23)29-27)17-7-5-15(2)6-8-17/h5-10,12,14,16H,4,11,13H2,1-3H3,(H,28,29,33)
InChIKeyBJRVDXQPVBVAGJ-UHFFFAOYSA-N
MW519.65 g/mol
LogP5.46
Rot. Bonds7

About 6-[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanoyl]-4-propyl-1,4-benzoxazin-3-one

6-[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanoyl]-4-propyl-1,4-benzoxazin-3-one (PubChem CID 23408431) has the molecular formula C27H25N3O4S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 6-[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanoyl]-4-propyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanoyl]-4-propyl-1,4-benzoxazin-3-one
PubChem CID23408431
Molecular FormulaC27H25N3O4S2
Molecular Weight519.65 g/mol
Exact Mass519.13
IUPAC Name6-[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanoyl]-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)COc2ccc(C(=O)C(C)Sc3nc4scc(-c5ccc(C)cc5)c4c(=O)[nH]3)cc21
InChIInChI=1S/C27H25N3O4S2/c1-4-11-30-20-12-18(9-10-21(20)34-13-22(30)31)24(32)16(3)36-27-28-25(33)23-19(14-35-26(23)29-27)17-7-5-15(2)6-8-17/h5-10,12,14,16H,4,11,13H2,1-3H3,(H,28,29,33)
InChIKeyBJRVDXQPVBVAGJ-UHFFFAOYSA-N
XLogP5.46
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanoyl]-4-propyl-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
6-[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408402
6-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408463
6-[2-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-4-propyl-1,4-benzoxazin-3-one
CID 23408481
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-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one
CID 136685784
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
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 41167290
2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43032371
6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-methyl-1,4-benzoxazin-3-one
CID 23408225
N-butyl-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2075679
N-(2-ethyl-6-methylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 44640008

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanoyl]-4-propyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanoyl]-4-propyl-1,4-benzoxazin-3-one (CID 23408431) is 6-[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanoyl]-4-propyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanoyl]-4-propyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanoyl]-4-propyl-1,4-benzoxazin-3-one is CCCN1C(=O)COc2ccc(C(=O)C(C)Sc3nc4scc(-c5ccc(C)cc5)c4c(=O)[nH]3)cc21.
What is the InChIKey of 6-[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanoyl]-4-propyl-1,4-benzoxazin-3-one?
The InChIKey is BJRVDXQPVBVAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S2/c1-4-11-30-20-12-18(9-10-21(20)34-13-22(30)31)24(32)16(3)36-27-28-25(33)23-19(14-35-26(23)29-27)17-7-5-15(2)6-8-17/h5-10,12,14,16H,4,11,13H2,1-3H3,(H,28,29,33).
What are the key properties of 6-[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanoyl]-4-propyl-1,4-benzoxazin-3-one?
6-[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanoyl]-4-propyl-1,4-benzoxazin-3-one has a molecular weight of 519.65 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanoyl]-4-propyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 23408431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).