acetic acid;3-[7-(2-imidazol-1-ylethoxy)-6-methoxyquinazolin-4-yl]-2-oxo-1,3-dihydroindole-5-sulfonamide

C24H24N6O7S — CID 10239640

IUPACacetic acid;3-[7-(2-imidazol-1-ylethoxy)-6-methoxyquinazolin-4-yl]-2-oxo-1,3-dihydroindole-5-sulfonamide
SMILESCC(=O)O.COc1cc2c(C3C(=O)Nc4ccc(S(N)(=O)=O)cc43)ncnc2cc1OCCn1ccnc1
InChIInChI=1S/C22H20N6O5S.C2H4O2/c1-32-18-9-15-17(10-19(18)33-7-6-28-5-4-24-12-28)25-11-26-21(15)20-14-8-13(34(23,30)31)2-3-16(14)27-22(20)29;1-2(3)4/h2-5,8-12,20H,6-7H2,1H3,(H,27,29)(H2,23,30,31);1H3,(H,3,4)
InChIKeyNYBCAHNRAROQNX-UHFFFAOYSA-N
MW540.56 g/mol
LogP1.74
Rot. Bonds7

About acetic acid;3-[7-(2-imidazol-1-ylethoxy)-6-methoxyquinazolin-4-yl]-2-oxo-1,3-dihydroindole-5-sulfonamide

acetic acid;3-[7-(2-imidazol-1-ylethoxy)-6-methoxyquinazolin-4-yl]-2-oxo-1,3-dihydroindole-5-sulfonamide (PubChem CID 10239640) has the molecular formula C24H24N6O7S and a molecular weight of 540.56 g/mol. Its IUPAC name is acetic acid;3-[7-(2-imidazol-1-ylethoxy)-6-methoxyquinazolin-4-yl]-2-oxo-1,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Nameacetic acid;3-[7-(2-imidazol-1-ylethoxy)-6-methoxyquinazolin-4-yl]-2-oxo-1,3-dihydroindole-5-sulfonamide
PubChem CID10239640
Molecular FormulaC24H24N6O7S
Molecular Weight540.56 g/mol
Exact Mass540.14
IUPAC Nameacetic acid;3-[7-(2-imidazol-1-ylethoxy)-6-methoxyquinazolin-4-yl]-2-oxo-1,3-dihydroindole-5-sulfonamide
SMILESCC(=O)O.COc1cc2c(C3C(=O)Nc4ccc(S(N)(=O)=O)cc43)ncnc2cc1OCCn1ccnc1
InChIInChI=1S/C22H20N6O5S.C2H4O2/c1-32-18-9-15-17(10-19(18)33-7-6-28-5-4-24-12-28)25-11-26-21(15)20-14-8-13(34(23,30)31)2-3-16(14)27-22(20)29;1-2(3)4/h2-5,8-12,20H,6-7H2,1H3,(H,27,29)(H2,23,30,31);1H3,(H,3,4)
InChIKeyNYBCAHNRAROQNX-UHFFFAOYSA-N
XLogP1.74
TPSA188.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.56
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[7-(2-imidazol-1-ylethoxy)-6-methoxyquinazolin-4-yl]-2-oxo-1,3-dihydroindole-5-sulfonamide?
The IUPAC name of acetic acid;3-[7-(2-imidazol-1-ylethoxy)-6-methoxyquinazolin-4-yl]-2-oxo-1,3-dihydroindole-5-sulfonamide (CID 10239640) is acetic acid;3-[7-(2-imidazol-1-ylethoxy)-6-methoxyquinazolin-4-yl]-2-oxo-1,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for acetic acid;3-[7-(2-imidazol-1-ylethoxy)-6-methoxyquinazolin-4-yl]-2-oxo-1,3-dihydroindole-5-sulfonamide?
The canonical SMILES for acetic acid;3-[7-(2-imidazol-1-ylethoxy)-6-methoxyquinazolin-4-yl]-2-oxo-1,3-dihydroindole-5-sulfonamide is CC(=O)O.COc1cc2c(C3C(=O)Nc4ccc(S(N)(=O)=O)cc43)ncnc2cc1OCCn1ccnc1.
What is the InChIKey of acetic acid;3-[7-(2-imidazol-1-ylethoxy)-6-methoxyquinazolin-4-yl]-2-oxo-1,3-dihydroindole-5-sulfonamide?
The InChIKey is NYBCAHNRAROQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O5S.C2H4O2/c1-32-18-9-15-17(10-19(18)33-7-6-28-5-4-24-12-28)25-11-26-21(15)20-14-8-13(34(23,30)31)2-3-16(14)27-22(20)29;1-2(3)4/h2-5,8-12,20H,6-7H2,1H3,(H,27,29)(H2,23,30,31);1H3,(H,3,4).
What are the key properties of acetic acid;3-[7-(2-imidazol-1-ylethoxy)-6-methoxyquinazolin-4-yl]-2-oxo-1,3-dihydroindole-5-sulfonamide?
acetic acid;3-[7-(2-imidazol-1-ylethoxy)-6-methoxyquinazolin-4-yl]-2-oxo-1,3-dihydroindole-5-sulfonamide has a molecular weight of 540.56 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[7-(2-imidazol-1-ylethoxy)-6-methoxyquinazolin-4-yl]-2-oxo-1,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 10239640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).