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1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopropane-1-carboxamide

C25H28BrN3O6S — CID 153490121

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopropane-1-carboxamide
SMILESCNC(=O)C1(n2c(=O)c3cc(Br)sc3n(C[C@H](OC3CCOCC3)c3ccccc3OC)c2=O)CC1
InChIInChI=1S/C25H28BrN3O6S/c1-27-23(31)25(9-10-25)29-21(30)17-13-20(26)36-22(17)28(24(29)32)14-19(35-15-7-11-34-12-8-15)16-5-3-4-6-18(16)33-2/h3-6,13,15,19H,7-12,14H2,1-2H3,(H,27,31)/t19-/m0/s1
InChIKeyVWNJEUAYGZNMHL-IBGZPJMESA-N
MW578.49 g/mol
LogP3.17
Rot. Bonds8

About 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopropane-1-carboxamide

1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopropane-1-carboxamide (PubChem CID 153490121) has the molecular formula C25H28BrN3O6S and a molecular weight of 578.49 g/mol. Its IUPAC name is 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopropane-1-carboxamide
PubChem CID153490121
Molecular FormulaC25H28BrN3O6S
Molecular Weight578.49 g/mol
Exact Mass577.09
IUPAC Name1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopropane-1-carboxamide
SMILESCNC(=O)C1(n2c(=O)c3cc(Br)sc3n(C[C@H](OC3CCOCC3)c3ccccc3OC)c2=O)CC1
InChIInChI=1S/C25H28BrN3O6S/c1-27-23(31)25(9-10-25)29-21(30)17-13-20(26)36-22(17)28(24(29)32)14-19(35-15-7-11-34-12-8-15)16-5-3-4-6-18(16)33-2/h3-6,13,15,19H,7-12,14H2,1-2H3,(H,27,31)/t19-/m0/s1
InChIKeyVWNJEUAYGZNMHL-IBGZPJMESA-N
XLogP3.17
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopropane-1-carboxamide?
The IUPAC name of 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopropane-1-carboxamide (CID 153490121) is 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopropane-1-carboxamide is CNC(=O)C1(n2c(=O)c3cc(Br)sc3n(C[C@H](OC3CCOCC3)c3ccccc3OC)c2=O)CC1.
What is the InChIKey of 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopropane-1-carboxamide?
The InChIKey is VWNJEUAYGZNMHL-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28BrN3O6S/c1-27-23(31)25(9-10-25)29-21(30)17-13-20(26)36-22(17)28(24(29)32)14-19(35-15-7-11-34-12-8-15)16-5-3-4-6-18(16)33-2/h3-6,13,15,19H,7-12,14H2,1-2H3,(H,27,31)/t19-/m0/s1.
What are the key properties of 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopropane-1-carboxamide?
1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopropane-1-carboxamide has a molecular weight of 578.49 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 153490121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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