2-[3-(furan-2-ylmethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide

C27H29N3O5S — CID 4993752

IUPAC2-[3-(furan-2-ylmethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide
SMILESCCC(Sc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccco1)C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C27H29N3O5S/c1-5-24(25(31)28-15-18-10-8-17(2)9-11-18)36-27-29-21-14-23(34-4)22(33-3)13-20(21)26(32)30(27)16-19-7-6-12-35-19/h6-14,24H,5,15-16H2,1-4H3,(H,28,31)
InChIKeyZYNYUVPUKPBWTN-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.55
Rot. Bonds10

About 2-[3-(furan-2-ylmethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide

2-[3-(furan-2-ylmethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 4993752) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is 2-[3-(furan-2-ylmethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-[3-(furan-2-ylmethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide
PubChem CID4993752
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC Name2-[3-(furan-2-ylmethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide
SMILESCCC(Sc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccco1)C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C27H29N3O5S/c1-5-24(25(31)28-15-18-10-8-17(2)9-11-18)36-27-29-21-14-23(34-4)22(33-3)13-20(21)26(32)30(27)16-19-7-6-12-35-19/h6-14,24H,5,15-16H2,1-4H3,(H,28,31)
InChIKeyZYNYUVPUKPBWTN-UHFFFAOYSA-N
XLogP4.55
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-(furan-2-ylmethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide with MolForge

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Related Compounds

2-[3-(furan-2-ylmethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide
CID 4993750
2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide
CID 46370168
2-[3-(furan-2-ylmethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 3238634
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 46623534
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-ethylphenyl)-2-[[7-(furan-2-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
CID 3244906
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 22589701
2-[3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)butanamide
CID 4062142
2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 42977108
methyl 3-(furan-2-ylmethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 24521595
2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide
CID 46370166
2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 112782567

Frequently Asked Questions

What is the IUPAC name of 2-[3-(furan-2-ylmethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide?
The IUPAC name of 2-[3-(furan-2-ylmethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide (CID 4993752) is 2-[3-(furan-2-ylmethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide.
What is the SMILES notation for 2-[3-(furan-2-ylmethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide?
The canonical SMILES for 2-[3-(furan-2-ylmethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide is CCC(Sc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccco1)C(=O)NCc1ccc(C)cc1.
What is the InChIKey of 2-[3-(furan-2-ylmethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide?
The InChIKey is ZYNYUVPUKPBWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-5-24(25(31)28-15-18-10-8-17(2)9-11-18)36-27-29-21-14-23(34-4)22(33-3)13-20(21)26(32)30(27)16-19-7-6-12-35-19/h6-14,24H,5,15-16H2,1-4H3,(H,28,31).
What are the key properties of 2-[3-(furan-2-ylmethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide?
2-[3-(furan-2-ylmethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 507.61 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(furan-2-ylmethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 4993752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).