[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-(phenylcarbamoylamino)propanoate

C20H22N4O4S — CID 7589480

IUPAC[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-(phenylcarbamoylamino)propanoate
SMILESCc1sc2nc([C@@H](C)OC(=O)CCNC(=O)Nc3ccccc3)[nH]c(=O)c2c1C
InChIInChI=1S/C20H22N4O4S/c1-11-13(3)29-19-16(11)18(26)23-17(24-19)12(2)28-15(25)9-10-21-20(27)22-14-7-5-4-6-8-14/h4-8,12H,9-10H2,1-3H3,(H2,21,22,27)(H,23,24,26)/t12-/m1/s1
InChIKeyILGLKCBCFKZMEY-GFCCVEGCSA-N
MW414.49 g/mol
LogP3.42
Rot. Bonds6

About [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-(phenylcarbamoylamino)propanoate

[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-(phenylcarbamoylamino)propanoate (PubChem CID 7589480) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-(phenylcarbamoylamino)propanoate.

Molecular Properties

Compound Name[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-(phenylcarbamoylamino)propanoate
PubChem CID7589480
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-(phenylcarbamoylamino)propanoate
SMILESCc1sc2nc([C@@H](C)OC(=O)CCNC(=O)Nc3ccccc3)[nH]c(=O)c2c1C
InChIInChI=1S/C20H22N4O4S/c1-11-13(3)29-19-16(11)18(26)23-17(24-19)12(2)28-15(25)9-10-21-20(27)22-14-7-5-4-6-8-14/h4-8,12H,9-10H2,1-3H3,(H2,21,22,27)(H,23,24,26)/t12-/m1/s1
InChIKeyILGLKCBCFKZMEY-GFCCVEGCSA-N
XLogP3.42
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-benzamidoacetate
CID 7649737
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7881805
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-naphthalen-2-ylacetate
CID 7828672
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(thiophene-2-carbonylamino)acetate
CID 7956660
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2-methoxyphenoxy)acetate
CID 7762053
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-acetamidobenzoate
CID 7374547
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(4-fluorophenyl)acetate
CID 7648824
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-(carbamoylamino)benzoate
CID 30475156
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (2R)-2-phenoxybutanoate
CID 7163851
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate
CID 16539844
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-fluorophenyl)acetate
CID 7839251
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl naphthalene-2-carboxylate
CID 16521531

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-(phenylcarbamoylamino)propanoate?
The IUPAC name of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-(phenylcarbamoylamino)propanoate (CID 7589480) is [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-(phenylcarbamoylamino)propanoate.
What is the SMILES notation for [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-(phenylcarbamoylamino)propanoate?
The canonical SMILES for [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-(phenylcarbamoylamino)propanoate is Cc1sc2nc([C@@H](C)OC(=O)CCNC(=O)Nc3ccccc3)[nH]c(=O)c2c1C.
What is the InChIKey of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-(phenylcarbamoylamino)propanoate?
The InChIKey is ILGLKCBCFKZMEY-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-11-13(3)29-19-16(11)18(26)23-17(24-19)12(2)28-15(25)9-10-21-20(27)22-14-7-5-4-6-8-14/h4-8,12H,9-10H2,1-3H3,(H2,21,22,27)(H,23,24,26)/t12-/m1/s1.
What are the key properties of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-(phenylcarbamoylamino)propanoate?
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-(phenylcarbamoylamino)propanoate has a molecular weight of 414.49 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-(phenylcarbamoylamino)propanoate is sourced from PubChem (CID 7589480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).