[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(thiophene-2-carbonylamino)acetate

C17H17N3O4S2 — CID 7956660

IUPAC[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(thiophene-2-carbonylamino)acetate
SMILESCc1sc2nc([C@H](C)OC(=O)CNC(=O)c3cccs3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H17N3O4S2/c1-8-10(3)26-17-13(8)16(23)19-14(20-17)9(2)24-12(21)7-18-15(22)11-5-4-6-25-11/h4-6,9H,7H2,1-3H3,(H,18,22)(H,19,20,23)/t9-/m0/s1
InChIKeyOYVNFQMMZPLUTN-VIFPVBQESA-N
MW391.47 g/mol
LogP2.70
Rot. Bonds5

About [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(thiophene-2-carbonylamino)acetate

[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(thiophene-2-carbonylamino)acetate (PubChem CID 7956660) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(thiophene-2-carbonylamino)acetate.

Molecular Properties

Compound Name[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(thiophene-2-carbonylamino)acetate
PubChem CID7956660
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Name[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(thiophene-2-carbonylamino)acetate
SMILESCc1sc2nc([C@H](C)OC(=O)CNC(=O)c3cccs3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H17N3O4S2/c1-8-10(3)26-17-13(8)16(23)19-14(20-17)9(2)24-12(21)7-18-15(22)11-5-4-6-25-11/h4-6,9H,7H2,1-3H3,(H,18,22)(H,19,20,23)/t9-/m0/s1
InChIKeyOYVNFQMMZPLUTN-VIFPVBQESA-N
XLogP2.70
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(thiophene-2-carbonylamino)acetate
CID 135797197
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 7956639
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(4-fluorophenyl)acetate
CID 7648824
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-(phenylcarbamoylamino)propanoate
CID 7589480
N-[1-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]thiophene-2-carboxamide
CID 47548315
[(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] 2-naphthalen-2-ylacetate
CID 7828672
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-fluorophenyl)acetate
CID 7839252
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-chlorophenoxy)acetate
CID 7589364
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate
CID 16539844

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(thiophene-2-carbonylamino)acetate?
The IUPAC name of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(thiophene-2-carbonylamino)acetate (CID 7956660) is [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(thiophene-2-carbonylamino)acetate.
What is the SMILES notation for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(thiophene-2-carbonylamino)acetate?
The canonical SMILES for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(thiophene-2-carbonylamino)acetate is Cc1sc2nc([C@H](C)OC(=O)CNC(=O)c3cccs3)[nH]c(=O)c2c1C.
What is the InChIKey of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(thiophene-2-carbonylamino)acetate?
The InChIKey is OYVNFQMMZPLUTN-VIFPVBQESA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-8-10(3)26-17-13(8)16(23)19-14(20-17)9(2)24-12(21)7-18-15(22)11-5-4-6-25-11/h4-6,9H,7H2,1-3H3,(H,18,22)(H,19,20,23)/t9-/m0/s1.
What are the key properties of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(thiophene-2-carbonylamino)acetate?
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(thiophene-2-carbonylamino)acetate has a molecular weight of 391.47 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(thiophene-2-carbonylamino)acetate is sourced from PubChem (CID 7956660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).