1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-thione

C29H28N2O3S — CID 10028311

IUPAC1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-thione
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=S)n2Cc1cccc(OCCO)c1
InChIInChI=1S/C29H28N2O3S/c1-4-15-33-25-12-13-27-26(18-25)28(23-10-8-22(9-11-23)20(2)3)30-29(35)31(27)19-21-6-5-7-24(17-21)34-16-14-32/h1,5-13,17-18,20,32H,14-16,19H2,2-3H3
InChIKeyWNUBXSUKNMGDHX-UHFFFAOYSA-N
MW484.62 g/mol
LogP5.99
Rot. Bonds9

About 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-thione

1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-thione (PubChem CID 10028311) has the molecular formula C29H28N2O3S and a molecular weight of 484.62 g/mol. Its IUPAC name is 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-thione.

Molecular Properties

Compound Name1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-thione
PubChem CID10028311
Molecular FormulaC29H28N2O3S
Molecular Weight484.62 g/mol
Exact Mass484.18
IUPAC Name1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-thione
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=S)n2Cc1cccc(OCCO)c1
InChIInChI=1S/C29H28N2O3S/c1-4-15-33-25-12-13-27-26(18-25)28(23-10-8-22(9-11-23)20(2)3)30-29(35)31(27)19-21-6-5-7-24(17-21)34-16-14-32/h1,5-13,17-18,20,32H,14-16,19H2,2-3H3
InChIKeyWNUBXSUKNMGDHX-UHFFFAOYSA-N
XLogP5.99
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-thione?
The IUPAC name of 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-thione (CID 10028311) is 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-thione.
What is the SMILES notation for 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-thione?
The canonical SMILES for 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-thione is C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=S)n2Cc1cccc(OCCO)c1.
What is the InChIKey of 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-thione?
The InChIKey is WNUBXSUKNMGDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3S/c1-4-15-33-25-12-13-27-26(18-25)28(23-10-8-22(9-11-23)20(2)3)30-29(35)31(27)19-21-6-5-7-24(17-21)34-16-14-32/h1,5-13,17-18,20,32H,14-16,19H2,2-3H3.
What are the key properties of 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-thione?
1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-thione has a molecular weight of 484.62 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-thione is sourced from PubChem (CID 10028311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).