2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide

C27H29N3O7S — CID 22589701

IUPAC2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCOc1ccc(CCn2c(SCC(=O)NCc3ccco3)nc3cc(OC)c(OC)cc3c2=O)cc1OC
InChIInChI=1S/C27H29N3O7S/c1-33-21-8-7-17(12-22(21)34-2)9-10-30-26(32)19-13-23(35-3)24(36-4)14-20(19)29-27(30)38-16-25(31)28-15-18-6-5-11-37-18/h5-8,11-14H,9-10,15-16H2,1-4H3,(H,28,31)
InChIKeyQPOWJKGEFLEIPJ-UHFFFAOYSA-N
MW539.61 g/mol
LogP3.68
Rot. Bonds12

About 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide

2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide (PubChem CID 22589701) has the molecular formula C27H29N3O7S and a molecular weight of 539.61 g/mol. Its IUPAC name is 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
PubChem CID22589701
Molecular FormulaC27H29N3O7S
Molecular Weight539.61 g/mol
Exact Mass539.17
IUPAC Name2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCOc1ccc(CCn2c(SCC(=O)NCc3ccco3)nc3cc(OC)c(OC)cc3c2=O)cc1OC
InChIInChI=1S/C27H29N3O7S/c1-33-21-8-7-17(12-22(21)34-2)9-10-30-26(32)19-13-23(35-3)24(36-4)14-20(19)29-27(30)38-16-25(31)28-15-18-6-5-11-37-18/h5-8,11-14H,9-10,15-16H2,1-4H3,(H,28,31)
InChIKeyQPOWJKGEFLEIPJ-UHFFFAOYSA-N
XLogP3.68
TPSA114.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 1153720
2-[3-(furan-2-ylmethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 3238634
N-benzyl-2-[3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3482548
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide
CID 46925704
2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 42977108
methyl 3-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 7644654
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3245246
2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 46370173
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[(2S)-1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
CID 92853681
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide (CID 22589701) is 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide is COc1ccc(CCn2c(SCC(=O)NCc3ccco3)nc3cc(OC)c(OC)cc3c2=O)cc1OC.
What is the InChIKey of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The InChIKey is QPOWJKGEFLEIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O7S/c1-33-21-8-7-17(12-22(21)34-2)9-10-30-26(32)19-13-23(35-3)24(36-4)14-20(19)29-27(30)38-16-25(31)28-15-18-6-5-11-37-18/h5-8,11-14H,9-10,15-16H2,1-4H3,(H,28,31).
What are the key properties of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide has a molecular weight of 539.61 g/mol, XLogP of 3.68, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 22589701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).