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

C54H52N4O4S2 — CID 159501033

IUPAC1-benzyl-6-methoxy-4-(4-propan-2-ylphenyl)quinazoline-2-thione;1-[[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.COc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=S)n2Cc1ccccc1
InChIInChI=1S/C29H28N2O3S.C25H24N2OS/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;1-17(2)19-9-11-20(12-10-19)24-22-15-21(28-3)13-14-23(22)27(25(29)26-24)16-18-7-5-4-6-8-18/h1,5-13,17-18,20,32H,14-16,19H2,2-3H3;4-15,17H,16H2,1-3H3
InChIKeyLZJUGVSNXKFBOH-UHFFFAOYSA-N
MW885.17 g/mol
LogP12.60
Rot. Bonds14

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

1-benzyl-6-methoxy-4-(4-propan-2-ylphenyl)quinazoline-2-thione;1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-thione (PubChem CID 159501033) has the molecular formula C54H52N4O4S2 and a molecular weight of 885.17 g/mol. Its IUPAC name is 1-benzyl-6-methoxy-4-(4-propan-2-ylphenyl)quinazoline-2-thione;1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-thione.

Molecular Properties

Compound Name1-benzyl-6-methoxy-4-(4-propan-2-ylphenyl)quinazoline-2-thione;1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-thione
PubChem CID159501033
Molecular FormulaC54H52N4O4S2
Molecular Weight885.17 g/mol
Exact Mass884.34
IUPAC Name1-benzyl-6-methoxy-4-(4-propan-2-ylphenyl)quinazoline-2-thione;1-[[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.COc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=S)n2Cc1ccccc1
InChIInChI=1S/C29H28N2O3S.C25H24N2OS/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;1-17(2)19-9-11-20(12-10-19)24-22-15-21(28-3)13-14-23(22)27(25(29)26-24)16-18-7-5-4-6-8-18/h1,5-13,17-18,20,32H,14-16,19H2,2-3H3;4-15,17H,16H2,1-3H3
InChIKeyLZJUGVSNXKFBOH-UHFFFAOYSA-N
XLogP12.60
TPSA83.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.17
LogP ≤ 512.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-benzyl-6-methoxy-4-(4-propan-2-ylphenyl)quinazoline-2-thione;1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-thione?
The IUPAC name of 1-benzyl-6-methoxy-4-(4-propan-2-ylphenyl)quinazoline-2-thione;1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-thione (CID 159501033) is 1-benzyl-6-methoxy-4-(4-propan-2-ylphenyl)quinazoline-2-thione;1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-thione.
What is the SMILES notation for 1-benzyl-6-methoxy-4-(4-propan-2-ylphenyl)quinazoline-2-thione;1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-thione?
The canonical SMILES for 1-benzyl-6-methoxy-4-(4-propan-2-ylphenyl)quinazoline-2-thione;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.COc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=S)n2Cc1ccccc1.
What is the InChIKey of 1-benzyl-6-methoxy-4-(4-propan-2-ylphenyl)quinazoline-2-thione;1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-thione?
The InChIKey is LZJUGVSNXKFBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3S.C25H24N2OS/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;1-17(2)19-9-11-20(12-10-19)24-22-15-21(28-3)13-14-23(22)27(25(29)26-24)16-18-7-5-4-6-8-18/h1,5-13,17-18,20,32H,14-16,19H2,2-3H3;4-15,17H,16H2,1-3H3.
What are the key properties of 1-benzyl-6-methoxy-4-(4-propan-2-ylphenyl)quinazoline-2-thione;1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-thione?
1-benzyl-6-methoxy-4-(4-propan-2-ylphenyl)quinazoline-2-thione;1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-thione has a molecular weight of 885.17 g/mol, XLogP of 12.60, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-methoxy-4-(4-propan-2-ylphenyl)quinazoline-2-thione;1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-thione is sourced from PubChem (CID 159501033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).