2-methylpropyl 2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate

C22H26N2O3S — CID 5191758

IUPAC2-methylpropyl 2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
SMILESCCc1ccc(-c2csc3ncn(C(CC)C(=O)OCC(C)C)c(=O)c23)cc1
InChIInChI=1S/C22H26N2O3S/c1-5-15-7-9-16(10-8-15)17-12-28-20-19(17)21(25)24(13-23-20)18(6-2)22(26)27-11-14(3)4/h7-10,12-14,18H,5-6,11H2,1-4H3
InChIKeyMYMKJGGOAFASSL-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.84
Rot. Bonds7

About 2-methylpropyl 2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate

2-methylpropyl 2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate (PubChem CID 5191758) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-methylpropyl 2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
PubChem CID5191758
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name2-methylpropyl 2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
SMILESCCc1ccc(-c2csc3ncn(C(CC)C(=O)OCC(C)C)c(=O)c23)cc1
InChIInChI=1S/C22H26N2O3S/c1-5-15-7-9-16(10-8-15)17-12-28-20-19(17)21(25)24(13-23-20)18(6-2)22(26)27-11-14(3)4/h7-10,12-14,18H,5-6,11H2,1-4H3
InChIKeyMYMKJGGOAFASSL-UHFFFAOYSA-N
XLogP4.84
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 4991600
ethyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate
CID 731327
2-methylpropyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 5207784
propyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
CID 44636187
methyl (2R)-2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
CID 7674415
methyl (2S)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 1167220
methyl (2R)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 1167222
ethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 2791824
(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 6973349
(2S)-2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 6922238
N-(2,5-dimethylphenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44638132
(2R)-2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 724890

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
The IUPAC name of 2-methylpropyl 2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate (CID 5191758) is 2-methylpropyl 2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate.
What is the SMILES notation for 2-methylpropyl 2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
The canonical SMILES for 2-methylpropyl 2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate is CCc1ccc(-c2csc3ncn(C(CC)C(=O)OCC(C)C)c(=O)c23)cc1.
What is the InChIKey of 2-methylpropyl 2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
The InChIKey is MYMKJGGOAFASSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-5-15-7-9-16(10-8-15)17-12-28-20-19(17)21(25)24(13-23-20)18(6-2)22(26)27-11-14(3)4/h7-10,12-14,18H,5-6,11H2,1-4H3.
What are the key properties of 2-methylpropyl 2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
2-methylpropyl 2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate has a molecular weight of 398.53 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate is sourced from PubChem (CID 5191758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).