propan-2-yl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-3-phenylpropanoate

C23H27N3O4S — CID 55512341

IUPACpropan-2-yl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-3-phenylpropanoate
SMILESCc1sc2ncn(CCC(=O)NC(CC(=O)OC(C)C)c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C23H27N3O4S/c1-14(2)30-20(28)12-18(17-8-6-5-7-9-17)25-19(27)10-11-26-13-24-22-21(23(26)29)15(3)16(4)31-22/h5-9,13-14,18H,10-12H2,1-4H3,(H,25,27)
InChIKeyVFBYFIDKTODRQV-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.66
Rot. Bonds8

About propan-2-yl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-3-phenylpropanoate

propan-2-yl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-3-phenylpropanoate (PubChem CID 55512341) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is propan-2-yl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-3-phenylpropanoate
PubChem CID55512341
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Namepropan-2-yl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-3-phenylpropanoate
SMILESCc1sc2ncn(CCC(=O)NC(CC(=O)OC(C)C)c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C23H27N3O4S/c1-14(2)30-20(28)12-18(17-8-6-5-7-9-17)25-19(27)10-11-26-13-24-22-21(23(26)29)15(3)16(4)31-22/h5-9,13-14,18H,10-12H2,1-4H3,(H,25,27)
InChIKeyVFBYFIDKTODRQV-UHFFFAOYSA-N
XLogP3.66
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(4-bromophenyl)-3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate
CID 55511735
propan-2-yl (3R)-3-[3-(benzimidazol-1-yl)propanoylamino]-3-phenylpropanoate
CID 39168946
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(1-phenylethoxy)propyl]propanamide
CID 46536850
N-[1-(4-chlorophenyl)ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16618937
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 6926063
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 16618952
N-[1-(3,4-dichlorophenyl)ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 24624748
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanehydrazide
CID 60713001
N-[1-[4-(carbamoylamino)phenyl]ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 55702517
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-phenyl-1-propan-2-ylpyrazol-5-yl)propanamide
CID 86949011
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]propanamide
CID 86889120
3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid
CID 39164695

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-3-phenylpropanoate?
The IUPAC name of propan-2-yl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-3-phenylpropanoate (CID 55512341) is propan-2-yl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-3-phenylpropanoate?
The canonical SMILES for propan-2-yl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-3-phenylpropanoate is Cc1sc2ncn(CCC(=O)NC(CC(=O)OC(C)C)c3ccccc3)c(=O)c2c1C.
What is the InChIKey of propan-2-yl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-3-phenylpropanoate?
The InChIKey is VFBYFIDKTODRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-14(2)30-20(28)12-18(17-8-6-5-7-9-17)25-19(27)10-11-26-13-24-22-21(23(26)29)15(3)16(4)31-22/h5-9,13-14,18H,10-12H2,1-4H3,(H,25,27).
What are the key properties of propan-2-yl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-3-phenylpropanoate?
propan-2-yl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-3-phenylpropanoate has a molecular weight of 441.55 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 55512341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).