methyl N-[2-[[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-pyridinyl]oxy]ethyl]-N-methylcarbamate

C22H19ClN4O4S — CID 16718613

IUPACmethyl N-[2-[[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-pyridinyl]oxy]ethyl]-N-methylcarbamate
SMILESCOC(=O)N(C)CCOc1ccc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)cn1
InChIInChI=1S/C22H19ClN4O4S/c1-26(22(29)30-2)9-10-31-19-8-7-16(12-24-19)27-13-25-17-11-18(32-20(17)21(27)28)14-3-5-15(23)6-4-14/h3-8,11-13H,9-10H2,1-2H3
InChIKeyRSPKPLWJUUXQHI-UHFFFAOYSA-N
MW470.94 g/mol
LogP4.24
Rot. Bonds6

About methyl N-[2-[[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-pyridinyl]oxy]ethyl]-N-methylcarbamate

methyl N-[2-[[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-pyridinyl]oxy]ethyl]-N-methylcarbamate (PubChem CID 16718613) has the molecular formula C22H19ClN4O4S and a molecular weight of 470.94 g/mol. Its IUPAC name is methyl N-[2-[[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-pyridinyl]oxy]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[2-[[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-pyridinyl]oxy]ethyl]-N-methylcarbamate
PubChem CID16718613
Molecular FormulaC22H19ClN4O4S
Molecular Weight470.94 g/mol
Exact Mass470.08
IUPAC Namemethyl N-[2-[[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-pyridinyl]oxy]ethyl]-N-methylcarbamate
SMILESCOC(=O)N(C)CCOc1ccc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)cn1
InChIInChI=1S/C22H19ClN4O4S/c1-26(22(29)30-2)9-10-31-19-8-7-16(12-24-19)27-13-25-17-11-18(32-20(17)21(27)28)14-3-5-15(23)6-4-14/h3-8,11-13H,9-10H2,1-2H3
InChIKeyRSPKPLWJUUXQHI-UHFFFAOYSA-N
XLogP4.24
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-pyridinyl]oxy]ethyl]-N-methylcarbamate?
The IUPAC name of methyl N-[2-[[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-pyridinyl]oxy]ethyl]-N-methylcarbamate (CID 16718613) is methyl N-[2-[[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-pyridinyl]oxy]ethyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[2-[[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-pyridinyl]oxy]ethyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[2-[[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-pyridinyl]oxy]ethyl]-N-methylcarbamate is COC(=O)N(C)CCOc1ccc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)cn1.
What is the InChIKey of methyl N-[2-[[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-pyridinyl]oxy]ethyl]-N-methylcarbamate?
The InChIKey is RSPKPLWJUUXQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4S/c1-26(22(29)30-2)9-10-31-19-8-7-16(12-24-19)27-13-25-17-11-18(32-20(17)21(27)28)14-3-5-15(23)6-4-14/h3-8,11-13H,9-10H2,1-2H3.
What are the key properties of methyl N-[2-[[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-pyridinyl]oxy]ethyl]-N-methylcarbamate?
methyl N-[2-[[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-pyridinyl]oxy]ethyl]-N-methylcarbamate has a molecular weight of 470.94 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-pyridinyl]oxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 16718613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).