propan-2-yl 4-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate

C25H23N3O5S — CID 40883584

IUPACpropan-2-yl 4-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
SMILESCOc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(C(=O)OC(C)C)cc4)c(=O)c23)cc1
InChIInChI=1S/C25H23N3O5S/c1-15(2)33-25(31)17-4-8-18(9-5-17)27-21(29)12-28-14-26-23-22(24(28)30)20(13-34-23)16-6-10-19(32-3)11-7-16/h4-11,13-15H,12H2,1-3H3,(H,27,29)
InChIKeyVTWIVJLTMRBAHN-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.34
Rot. Bonds7

About propan-2-yl 4-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate

propan-2-yl 4-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate (PubChem CID 40883584) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
PubChem CID40883584
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC Namepropan-2-yl 4-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
SMILESCOc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(C(=O)OC(C)C)cc4)c(=O)c23)cc1
InChIInChI=1S/C25H23N3O5S/c1-15(2)33-25(31)17-4-8-18(9-5-17)27-21(29)12-28-14-26-23-22(24(28)30)20(13-34-23)16-6-10-19(32-3)11-7-16/h4-11,13-15H,12H2,1-3H3,(H,27,29)
InChIKeyVTWIVJLTMRBAHN-UHFFFAOYSA-N
XLogP4.34
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-ethylphenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 992632
N-(4-chlorophenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 1189430
methyl 4-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883642
2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-propan-2-yloxyphenyl)acetamide
CID 40913605
propan-2-yl 3-[[2-(5-naphthalen-2-yl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 40883667
ethyl 3-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883741
butyl 4-[[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 44640327
propyl 4-[[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 40883547
2-[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-(4-propan-2-yloxyphenyl)acetamide
CID 40913592
ethyl 2-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 40823906
2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 40862675
methyl 4-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883640

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate (CID 40883584) is propan-2-yl 4-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate is COc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(C(=O)OC(C)C)cc4)c(=O)c23)cc1.
What is the InChIKey of propan-2-yl 4-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The InChIKey is VTWIVJLTMRBAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-15(2)33-25(31)17-4-8-18(9-5-17)27-21(29)12-28-14-26-23-22(24(28)30)20(13-34-23)16-6-10-19(32-3)11-7-16/h4-11,13-15H,12H2,1-3H3,(H,27,29).
What are the key properties of propan-2-yl 4-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?
propan-2-yl 4-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate has a molecular weight of 477.54 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 40883584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).