1-[(4,5-dichlorothiophen-2-yl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one

C25H20Cl2N2O2S — CID 59259142

IUPAC1-[(4,5-dichlorothiophen-2-yl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cc(Cl)c(Cl)s1
InChIInChI=1S/C25H20Cl2N2O2S/c1-4-11-31-18-9-10-22-20(12-18)23(17-7-5-16(6-8-17)15(2)3)28-25(30)29(22)14-19-13-21(26)24(27)32-19/h1,5-10,12-13,15H,11,14H2,2-3H3
InChIKeyDWFBMUDECFUDQP-UHFFFAOYSA-N
MW483.42 g/mol
LogP6.62
Rot. Bonds6

About 1-[(4,5-dichlorothiophen-2-yl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one

1-[(4,5-dichlorothiophen-2-yl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one (PubChem CID 59259142) has the molecular formula C25H20Cl2N2O2S and a molecular weight of 483.42 g/mol. Its IUPAC name is 1-[(4,5-dichlorothiophen-2-yl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one.

Molecular Properties

Compound Name1-[(4,5-dichlorothiophen-2-yl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
PubChem CID59259142
Molecular FormulaC25H20Cl2N2O2S
Molecular Weight483.42 g/mol
Exact Mass482.06
IUPAC Name1-[(4,5-dichlorothiophen-2-yl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cc(Cl)c(Cl)s1
InChIInChI=1S/C25H20Cl2N2O2S/c1-4-11-31-18-9-10-22-20(12-18)23(17-7-5-16(6-8-17)15(2)3)28-25(30)29(22)14-19-13-21(26)24(27)32-19/h1,5-10,12-13,15H,11,14H2,2-3H3
InChIKeyDWFBMUDECFUDQP-UHFFFAOYSA-N
XLogP6.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.42
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dichlorothiophen-2-yl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
The IUPAC name of 1-[(4,5-dichlorothiophen-2-yl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one (CID 59259142) is 1-[(4,5-dichlorothiophen-2-yl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one.
What is the SMILES notation for 1-[(4,5-dichlorothiophen-2-yl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
The canonical SMILES for 1-[(4,5-dichlorothiophen-2-yl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one is C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cc(Cl)c(Cl)s1.
What is the InChIKey of 1-[(4,5-dichlorothiophen-2-yl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
The InChIKey is DWFBMUDECFUDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N2O2S/c1-4-11-31-18-9-10-22-20(12-18)23(17-7-5-16(6-8-17)15(2)3)28-25(30)29(22)14-19-13-21(26)24(27)32-19/h1,5-10,12-13,15H,11,14H2,2-3H3.
What are the key properties of 1-[(4,5-dichlorothiophen-2-yl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
1-[(4,5-dichlorothiophen-2-yl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one has a molecular weight of 483.42 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dichlorothiophen-2-yl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one is sourced from PubChem (CID 59259142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).