3-(4-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one

C30H27N3O5S2 — CID 46885773

IUPAC3-(4-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one
SMILESCOc1ccc(-n2c(-c3cc(-c4ccc(S(C)(=O)=O)cc4)c(N4CCOCC4)s3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C30H27N3O5S2/c1-37-22-11-9-21(10-12-22)33-28(31-26-6-4-3-5-24(26)29(33)34)27-19-25(30(39-27)32-15-17-38-18-16-32)20-7-13-23(14-8-20)40(2,35)36/h3-14,19H,15-18H2,1-2H3
InChIKeyJJARLBVJDSQKBB-UHFFFAOYSA-N
MW573.70 g/mol
LogP5.03
Rot. Bonds6

About 3-(4-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one

3-(4-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one (PubChem CID 46885773) has the molecular formula C30H27N3O5S2 and a molecular weight of 573.70 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one
PubChem CID46885773
Molecular FormulaC30H27N3O5S2
Molecular Weight573.70 g/mol
Exact Mass573.14
IUPAC Name3-(4-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one
SMILESCOc1ccc(-n2c(-c3cc(-c4ccc(S(C)(=O)=O)cc4)c(N4CCOCC4)s3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C30H27N3O5S2/c1-37-22-11-9-21(10-12-22)33-28(31-26-6-4-3-5-24(26)29(33)34)27-19-25(30(39-27)32-15-17-38-18-16-32)20-7-13-23(14-8-20)40(2,35)36/h3-14,19H,15-18H2,1-2H3
InChIKeyJJARLBVJDSQKBB-UHFFFAOYSA-N
XLogP5.03
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one (CID 46885773) is 3-(4-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one is COc1ccc(-n2c(-c3cc(-c4ccc(S(C)(=O)=O)cc4)c(N4CCOCC4)s3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one?
The InChIKey is JJARLBVJDSQKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5S2/c1-37-22-11-9-21(10-12-22)33-28(31-26-6-4-3-5-24(26)29(33)34)27-19-25(30(39-27)32-15-17-38-18-16-32)20-7-13-23(14-8-20)40(2,35)36/h3-14,19H,15-18H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one?
3-(4-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one has a molecular weight of 573.70 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one is sourced from PubChem (CID 46885773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).