methyl 3-(4-bromophenyl)-3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate

C21H22BrN3O4S — CID 55511735

IUPACmethyl 3-(4-bromophenyl)-3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate
SMILESCOC(=O)CC(NC(=O)CCn1cnc2sc(C)c(C)c2c1=O)c1ccc(Br)cc1
InChIInChI=1S/C21H22BrN3O4S/c1-12-13(2)30-20-19(12)21(28)25(11-23-20)9-8-17(26)24-16(10-18(27)29-3)14-4-6-15(22)7-5-14/h4-7,11,16H,8-10H2,1-3H3,(H,24,26)
InChIKeyFTSKTYVAOWPWBF-UHFFFAOYSA-N
MW492.40 g/mol
LogP3.65
Rot. Bonds7

About methyl 3-(4-bromophenyl)-3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate

methyl 3-(4-bromophenyl)-3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate (PubChem CID 55511735) has the molecular formula C21H22BrN3O4S and a molecular weight of 492.40 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate
PubChem CID55511735
Molecular FormulaC21H22BrN3O4S
Molecular Weight492.40 g/mol
Exact Mass491.05
IUPAC Namemethyl 3-(4-bromophenyl)-3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate
SMILESCOC(=O)CC(NC(=O)CCn1cnc2sc(C)c(C)c2c1=O)c1ccc(Br)cc1
InChIInChI=1S/C21H22BrN3O4S/c1-12-13(2)30-20-19(12)21(28)25(11-23-20)9-8-17(26)24-16(10-18(27)29-3)14-4-6-15(22)7-5-14/h4-7,11,16H,8-10H2,1-3H3,(H,24,26)
InChIKeyFTSKTYVAOWPWBF-UHFFFAOYSA-N
XLogP3.65
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-3-phenylpropanoate
CID 55512341
N-[1-(4-chlorophenyl)ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16618937
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-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid
CID 39164695
N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18150899
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 16618952
methyl 3-(3,4-dimethoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate
CID 46690773
methyl 4-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxy]benzoate
CID 16616473
methyl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-2-methylbenzoate
CID 24684276

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate?
The IUPAC name of methyl 3-(4-bromophenyl)-3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate (CID 55511735) is methyl 3-(4-bromophenyl)-3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate?
The canonical SMILES for methyl 3-(4-bromophenyl)-3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate is COC(=O)CC(NC(=O)CCn1cnc2sc(C)c(C)c2c1=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 3-(4-bromophenyl)-3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate?
The InChIKey is FTSKTYVAOWPWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O4S/c1-12-13(2)30-20-19(12)21(28)25(11-23-20)9-8-17(26)24-16(10-18(27)29-3)14-4-6-15(22)7-5-14/h4-7,11,16H,8-10H2,1-3H3,(H,24,26).
What are the key properties of methyl 3-(4-bromophenyl)-3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate?
methyl 3-(4-bromophenyl)-3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate has a molecular weight of 492.40 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate is sourced from PubChem (CID 55511735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).