2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide

C25H25N3O5S — CID 1153720

IUPAC2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCOc1ccc(CCn2c(SCC(=O)NCc3ccco3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C25H25N3O5S/c1-31-21-10-9-17(14-22(21)32-2)11-12-28-24(30)19-7-3-4-8-20(19)27-25(28)34-16-23(29)26-15-18-6-5-13-33-18/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,26,29)
InChIKeyFUNONQVBPPKKHF-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.66
Rot. Bonds10

About 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide

2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide (PubChem CID 1153720) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
PubChem CID1153720
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC Name2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCOc1ccc(CCn2c(SCC(=O)NCc3ccco3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C25H25N3O5S/c1-31-21-10-9-17(14-22(21)32-2)11-12-28-24(30)19-7-3-4-8-20(19)27-25(28)34-16-23(29)26-15-18-6-5-13-33-18/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,26,29)
InChIKeyFUNONQVBPPKKHF-UHFFFAOYSA-N
XLogP3.66
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 22589701
methyl 3-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 7644654
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide
CID 46925704
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3245246
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylquinazolin-3-yl]propanamide
CID 6616232
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1155446
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 4283443
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 2276278
2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one
CID 41078081
N-benzyl-2-[3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3482548
2-[3-(furan-2-ylmethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 3238634
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylquinazolin-3-yl]propanamide
CID 46369775

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide (CID 1153720) is 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide is COc1ccc(CCn2c(SCC(=O)NCc3ccco3)nc3ccccc3c2=O)cc1OC.
What is the InChIKey of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The InChIKey is FUNONQVBPPKKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-31-21-10-9-17(14-22(21)32-2)11-12-28-24(30)19-7-3-4-8-20(19)27-25(28)34-16-23(29)26-15-18-6-5-13-33-18/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,26,29).
What are the key properties of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide has a molecular weight of 479.56 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 1153720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).