trans-ethyl (1S,2S)-2-[5-methyl-6-(methylcarbamoyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate

C15H17N3O4S — CID 97339991

IUPACtrans-ethyl (1S,2S)-2-[5-methyl-6-(methylcarbamoyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1nc2sc(C(=O)NC)c(C)c2c(=O)[nH]1
InChIInChI=1S/C15H17N3O4S/c1-4-22-15(21)8-5-7(8)11-17-12(19)9-6(2)10(13(20)16-3)23-14(9)18-11/h7-8H,4-5H2,1-3H3,(H,16,20)(H,17,18,19)/t7-,8-/m0/s1
InChIKeyGBZZWOGXRYURRJ-YUMQZZPRSA-N
MW335.39 g/mol
LogP1.32
Rot. Bonds4

About trans-ethyl (1S,2S)-2-[5-methyl-6-(methylcarbamoyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[5-methyl-6-(methylcarbamoyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate (PubChem CID 97339991) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[5-methyl-6-(methylcarbamoyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[5-methyl-6-(methylcarbamoyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate
PubChem CID97339991
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Nametrans-ethyl (1S,2S)-2-[5-methyl-6-(methylcarbamoyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1nc2sc(C(=O)NC)c(C)c2c(=O)[nH]1
InChIInChI=1S/C15H17N3O4S/c1-4-22-15(21)8-5-7(8)11-17-12(19)9-6(2)10(13(20)16-3)23-14(9)18-11/h7-8H,4-5H2,1-3H3,(H,16,20)(H,17,18,19)/t7-,8-/m0/s1
InChIKeyGBZZWOGXRYURRJ-YUMQZZPRSA-N
XLogP1.32
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[5-methyl-6-(methylcarbamoyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[5-methyl-6-(methylcarbamoyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate (CID 97339991) is trans-ethyl (1S,2S)-2-[5-methyl-6-(methylcarbamoyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[5-methyl-6-(methylcarbamoyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[5-methyl-6-(methylcarbamoyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1nc2sc(C(=O)NC)c(C)c2c(=O)[nH]1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[5-methyl-6-(methylcarbamoyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate?
The InChIKey is GBZZWOGXRYURRJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-4-22-15(21)8-5-7(8)11-17-12(19)9-6(2)10(13(20)16-3)23-14(9)18-11/h7-8H,4-5H2,1-3H3,(H,16,20)(H,17,18,19)/t7-,8-/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[5-methyl-6-(methylcarbamoyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[5-methyl-6-(methylcarbamoyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate has a molecular weight of 335.39 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[5-methyl-6-(methylcarbamoyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 97339991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).