[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate

C26H29N3O5S — CID 43029303

IUPAC[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
SMILESCC(C)(C)C(=O)NCc1ccc(C(=O)COC(=O)CCc2nc3ccccc3c(=O)n2C2CC2)s1
InChIInChI=1S/C26H29N3O5S/c1-26(2,3)25(33)27-14-17-10-11-21(35-17)20(30)15-34-23(31)13-12-22-28-19-7-5-4-6-18(19)24(32)29(22)16-8-9-16/h4-7,10-11,16H,8-9,12-15H2,1-3H3,(H,27,33)
InChIKeyGGJAONCEVVMCAC-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.81
Rot. Bonds9

About [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate

[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate (PubChem CID 43029303) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
PubChem CID43029303
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
SMILESCC(C)(C)C(=O)NCc1ccc(C(=O)COC(=O)CCc2nc3ccccc3c(=O)n2C2CC2)s1
InChIInChI=1S/C26H29N3O5S/c1-26(2,3)25(33)27-14-17-10-11-21(35-17)20(30)15-34-23(31)13-12-22-28-19-7-5-4-6-18(19)24(32)29(22)16-8-9-16/h4-7,10-11,16H,8-9,12-15H2,1-3H3,(H,27,33)
InChIKeyGGJAONCEVVMCAC-UHFFFAOYSA-N
XLogP3.81
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate with MolForge

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Related Compounds

(2-methoxy-2-oxoethyl) 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 43050906
[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 46809068
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 43025402
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 33421215
methyl 5-[3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoyloxymethyl]furan-2-carboxylate
CID 43025388
3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoic acid
CID 7131753
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide
CID 55489736
[2-(2-nitroanilino)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 39751306
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 55362071
methyl 2-[3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 56580760
[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 55730905
(5-chloro-2-methoxyphenyl)methyl 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 43015446

Frequently Asked Questions

What is the IUPAC name of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate?
The IUPAC name of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate (CID 43029303) is [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate.
What is the SMILES notation for [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate?
The canonical SMILES for [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate is CC(C)(C)C(=O)NCc1ccc(C(=O)COC(=O)CCc2nc3ccccc3c(=O)n2C2CC2)s1.
What is the InChIKey of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate?
The InChIKey is GGJAONCEVVMCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-26(2,3)25(33)27-14-17-10-11-21(35-17)20(30)15-34-23(31)13-12-22-28-19-7-5-4-6-18(19)24(32)29(22)16-8-9-16/h4-7,10-11,16H,8-9,12-15H2,1-3H3,(H,27,33).
What are the key properties of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate?
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate has a molecular weight of 495.60 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate is sourced from PubChem (CID 43029303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).