ethane;2-[6-ethoxycarbonyl-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid;hydrate

C22H28N2O7S — CID 145320071

IUPACethane;2-[6-ethoxycarbonyl-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid;hydrate
SMILESCC.CCOC(=O)c1sc2c(c1C)c(=O)n(CC(=O)O)c(=O)n2CCc1ccccc1.O
InChIInChI=1S/C20H20N2O6S.C2H6.H2O/c1-3-28-19(26)16-12(2)15-17(25)22(11-14(23)24)20(27)21(18(15)29-16)10-9-13-7-5-4-6-8-13;1-2;/h4-8H,3,9-11H2,1-2H3,(H,23,24);1-2H3;1H2
InChIKeyNRNOZPLSNSUFEE-UHFFFAOYSA-N
MW464.54 g/mol
LogP2.24
Rot. Bonds7

About ethane;2-[6-ethoxycarbonyl-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid;hydrate

ethane;2-[6-ethoxycarbonyl-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid;hydrate (PubChem CID 145320071) has the molecular formula C22H28N2O7S and a molecular weight of 464.54 g/mol. Its IUPAC name is ethane;2-[6-ethoxycarbonyl-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid;hydrate.

Molecular Properties

Compound Nameethane;2-[6-ethoxycarbonyl-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid;hydrate
PubChem CID145320071
Molecular FormulaC22H28N2O7S
Molecular Weight464.54 g/mol
Exact Mass464.16
IUPAC Nameethane;2-[6-ethoxycarbonyl-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid;hydrate
SMILESCC.CCOC(=O)c1sc2c(c1C)c(=O)n(CC(=O)O)c(=O)n2CCc1ccccc1.O
InChIInChI=1S/C20H20N2O6S.C2H6.H2O/c1-3-28-19(26)16-12(2)15-17(25)22(11-14(23)24)20(27)21(18(15)29-16)10-9-13-7-5-4-6-8-13;1-2;/h4-8H,3,9-11H2,1-2H3,(H,23,24);1-2H3;1H2
InChIKeyNRNOZPLSNSUFEE-UHFFFAOYSA-N
XLogP2.24
TPSA139.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[6-ethoxycarbonyl-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid;hydrate?
The IUPAC name of ethane;2-[6-ethoxycarbonyl-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid;hydrate (CID 145320071) is ethane;2-[6-ethoxycarbonyl-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid;hydrate.
What is the SMILES notation for ethane;2-[6-ethoxycarbonyl-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid;hydrate?
The canonical SMILES for ethane;2-[6-ethoxycarbonyl-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid;hydrate is CC.CCOC(=O)c1sc2c(c1C)c(=O)n(CC(=O)O)c(=O)n2CCc1ccccc1.O.
What is the InChIKey of ethane;2-[6-ethoxycarbonyl-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid;hydrate?
The InChIKey is NRNOZPLSNSUFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S.C2H6.H2O/c1-3-28-19(26)16-12(2)15-17(25)22(11-14(23)24)20(27)21(18(15)29-16)10-9-13-7-5-4-6-8-13;1-2;/h4-8H,3,9-11H2,1-2H3,(H,23,24);1-2H3;1H2.
What are the key properties of ethane;2-[6-ethoxycarbonyl-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid;hydrate?
ethane;2-[6-ethoxycarbonyl-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid;hydrate has a molecular weight of 464.54 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[6-ethoxycarbonyl-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid;hydrate is sourced from PubChem (CID 145320071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).