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

C30H27N3O5S2 — CID 46885726

IUPAC3-(2-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one
SMILESCOc1ccccc1-n1c(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(N3CCOCC3)s2)nc2ccccc2c1=O
InChIInChI=1S/C30H27N3O5S2/c1-37-26-10-6-5-9-25(26)33-28(31-24-8-4-3-7-22(24)29(33)34)27-19-23(30(39-27)32-15-17-38-18-16-32)20-11-13-21(14-12-20)40(2,35)36/h3-14,19H,15-18H2,1-2H3
InChIKeyRPPRLKUKDROXHX-UHFFFAOYSA-N
MW573.70 g/mol
LogP5.03
Rot. Bonds6

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

3-(2-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one (PubChem CID 46885726) has the molecular formula C30H27N3O5S2 and a molecular weight of 573.70 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one
PubChem CID46885726
Molecular FormulaC30H27N3O5S2
Molecular Weight573.70 g/mol
Exact Mass573.14
IUPAC Name3-(2-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one
SMILESCOc1ccccc1-n1c(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(N3CCOCC3)s2)nc2ccccc2c1=O
InChIInChI=1S/C30H27N3O5S2/c1-37-26-10-6-5-9-25(26)33-28(31-24-8-4-3-7-22(24)29(33)34)27-19-23(30(39-27)32-15-17-38-18-16-32)20-11-13-21(14-12-20)40(2,35)36/h3-14,19H,15-18H2,1-2H3
InChIKeyRPPRLKUKDROXHX-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-(2-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one?
The IUPAC name of 3-(2-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one (CID 46885726) is 3-(2-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one.
What is the SMILES notation for 3-(2-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one?
The canonical SMILES for 3-(2-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one is COc1ccccc1-n1c(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(N3CCOCC3)s2)nc2ccccc2c1=O.
What is the InChIKey of 3-(2-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one?
The InChIKey is RPPRLKUKDROXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5S2/c1-37-26-10-6-5-9-25(26)33-28(31-24-8-4-3-7-22(24)29(33)34)27-19-23(30(39-27)32-15-17-38-18-16-32)20-11-13-21(14-12-20)40(2,35)36/h3-14,19H,15-18H2,1-2H3.
What are the key properties of 3-(2-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one?
3-(2-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-(2-methoxyphenyl)-2-[4-(4-methylsulfonylphenyl)-5-morpholin-4-ylthiophen-2-yl]quinazolin-4-one is sourced from PubChem (CID 46885726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).