2-[2-bromo-6-methoxy-4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid

C19H17BrN2O5S — CID 1292657

IUPAC2-[2-bromo-6-methoxy-4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid
SMILESCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Br)c1OCC(=O)O
InChIInChI=1S/C19H17BrN2O5S/c1-26-12-7-9(6-11(20)16(12)27-8-14(23)24)17-21-18(25)15-10-4-2-3-5-13(10)28-19(15)22-17/h6-7H,2-5,8H2,1H3,(H,23,24)(H,21,22,25)
InChIKeyUKVOBIBAHUBZSL-UHFFFAOYSA-N
MW465.33 g/mol
LogP3.76
Rot. Bonds5

About 2-[2-bromo-6-methoxy-4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid

2-[2-bromo-6-methoxy-4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid (PubChem CID 1292657) has the molecular formula C19H17BrN2O5S and a molecular weight of 465.33 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-6-methoxy-4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid
PubChem CID1292657
Molecular FormulaC19H17BrN2O5S
Molecular Weight465.33 g/mol
Exact Mass464.00
IUPAC Name2-[2-bromo-6-methoxy-4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid
SMILESCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Br)c1OCC(=O)O
InChIInChI=1S/C19H17BrN2O5S/c1-26-12-7-9(6-11(20)16(12)27-8-14(23)24)17-21-18(25)15-10-4-2-3-5-13(10)28-19(15)22-17/h6-7H,2-5,8H2,1H3,(H,23,24)(H,21,22,25)
InChIKeyUKVOBIBAHUBZSL-UHFFFAOYSA-N
XLogP3.76
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-methoxy-4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-6-methoxy-4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid (CID 1292657) is 2-[2-bromo-6-methoxy-4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-6-methoxy-4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-6-methoxy-4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid is COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Br)c1OCC(=O)O.
What is the InChIKey of 2-[2-bromo-6-methoxy-4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid?
The InChIKey is UKVOBIBAHUBZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O5S/c1-26-12-7-9(6-11(20)16(12)27-8-14(23)24)17-21-18(25)15-10-4-2-3-5-13(10)28-19(15)22-17/h6-7H,2-5,8H2,1H3,(H,23,24)(H,21,22,25).
What are the key properties of 2-[2-bromo-6-methoxy-4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid?
2-[2-bromo-6-methoxy-4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid has a molecular weight of 465.33 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-methoxy-4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid is sourced from PubChem (CID 1292657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).