2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-morpholin-4-ylquinazolin-4-one

C30H30ClN3O5S — CID 4109718

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-morpholin-4-ylquinazolin-4-one
SMILESCOc1ccc(CCn2c(SCC(=O)c3ccc(Cl)cc3)nc3ccc(N4CCOCC4)cc3c2=O)cc1OC
InChIInChI=1S/C30H30ClN3O5S/c1-37-27-10-3-20(17-28(27)38-2)11-12-34-29(36)24-18-23(33-13-15-39-16-14-33)8-9-25(24)32-30(34)40-19-26(35)21-4-6-22(31)7-5-21/h3-10,17-18H,11-16,19H2,1-2H3
InChIKeyUZMUXNNLGHDFJG-UHFFFAOYSA-N
MW580.11 g/mol
LogP5.12
Rot. Bonds10

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-morpholin-4-ylquinazolin-4-one

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-morpholin-4-ylquinazolin-4-one (PubChem CID 4109718) has the molecular formula C30H30ClN3O5S and a molecular weight of 580.11 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-morpholin-4-ylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-morpholin-4-ylquinazolin-4-one
PubChem CID4109718
Molecular FormulaC30H30ClN3O5S
Molecular Weight580.11 g/mol
Exact Mass579.16
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-morpholin-4-ylquinazolin-4-one
SMILESCOc1ccc(CCn2c(SCC(=O)c3ccc(Cl)cc3)nc3ccc(N4CCOCC4)cc3c2=O)cc1OC
InChIInChI=1S/C30H30ClN3O5S/c1-37-27-10-3-20(17-28(27)38-2)11-12-34-29(36)24-18-23(33-13-15-39-16-14-33)8-9-25(24)32-30(34)40-19-26(35)21-4-6-22(31)7-5-21/h3-10,17-18H,11-16,19H2,1-2H3
InChIKeyUZMUXNNLGHDFJG-UHFFFAOYSA-N
XLogP5.12
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.11
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-morpholin-4-ylquinazolin-4-one?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-morpholin-4-ylquinazolin-4-one (CID 4109718) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-morpholin-4-ylquinazolin-4-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-morpholin-4-ylquinazolin-4-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-morpholin-4-ylquinazolin-4-one is COc1ccc(CCn2c(SCC(=O)c3ccc(Cl)cc3)nc3ccc(N4CCOCC4)cc3c2=O)cc1OC.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-morpholin-4-ylquinazolin-4-one?
The InChIKey is UZMUXNNLGHDFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O5S/c1-37-27-10-3-20(17-28(27)38-2)11-12-34-29(36)24-18-23(33-13-15-39-16-14-33)8-9-25(24)32-30(34)40-19-26(35)21-4-6-22(31)7-5-21/h3-10,17-18H,11-16,19H2,1-2H3.
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-morpholin-4-ylquinazolin-4-one?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-morpholin-4-ylquinazolin-4-one has a molecular weight of 580.11 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-morpholin-4-ylquinazolin-4-one is sourced from PubChem (CID 4109718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).