trans-ethyl (1R,2R)-2-[5-(4-methoxyphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate

C19H18N2O4S — CID 97339996

IUPACtrans-ethyl (1R,2R)-2-[5-(4-methoxyphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1nc2scc(-c3ccc(OC)cc3)c2c(=O)[nH]1
InChIInChI=1S/C19H18N2O4S/c1-3-25-19(23)13-8-12(13)16-20-17(22)15-14(9-26-18(15)21-16)10-4-6-11(24-2)7-5-10/h4-7,9,12-13H,3,8H2,1-2H3,(H,20,21,22)/t12-,13-/m1/s1
InChIKeySICUBRUBFWDBBB-CHWSQXEVSA-N
MW370.43 g/mol
LogP3.33
Rot. Bonds5

About trans-ethyl (1R,2R)-2-[5-(4-methoxyphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate

trans-ethyl (1R,2R)-2-[5-(4-methoxyphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate (PubChem CID 97339996) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-2-[5-(4-methoxyphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-2-[5-(4-methoxyphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate
PubChem CID97339996
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Nametrans-ethyl (1R,2R)-2-[5-(4-methoxyphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1nc2scc(-c3ccc(OC)cc3)c2c(=O)[nH]1
InChIInChI=1S/C19H18N2O4S/c1-3-25-19(23)13-8-12(13)16-20-17(22)15-14(9-26-18(15)21-16)10-4-6-11(24-2)7-5-10/h4-7,9,12-13H,3,8H2,1-2H3,(H,20,21,22)/t12-,13-/m1/s1
InChIKeySICUBRUBFWDBBB-CHWSQXEVSA-N
XLogP3.33
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-2-[5-(4-methoxyphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-2-[5-(4-methoxyphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate (CID 97339996) is trans-ethyl (1R,2R)-2-[5-(4-methoxyphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-2-[5-(4-methoxyphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-2-[5-(4-methoxyphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@H]1c1nc2scc(-c3ccc(OC)cc3)c2c(=O)[nH]1.
What is the InChIKey of trans-ethyl (1R,2R)-2-[5-(4-methoxyphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate?
The InChIKey is SICUBRUBFWDBBB-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-3-25-19(23)13-8-12(13)16-20-17(22)15-14(9-26-18(15)21-16)10-4-6-11(24-2)7-5-10/h4-7,9,12-13H,3,8H2,1-2H3,(H,20,21,22)/t12-,13-/m1/s1.
What are the key properties of trans-ethyl (1R,2R)-2-[5-(4-methoxyphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate?
trans-ethyl (1R,2R)-2-[5-(4-methoxyphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-2-[5-(4-methoxyphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 97339996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).