ethyl 4-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]butanoate

C21H28ClN3O4S — CID 55322443

IUPACethyl 4-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCC(C)C
InChIInChI=1S/C21H28ClN3O4S/c1-4-29-19(27)6-5-10-23-18(26)13-30-21-24-17-12-15(22)7-8-16(17)20(28)25(21)11-9-14(2)3/h7-8,12,14H,4-6,9-11,13H2,1-3H3,(H,23,26)
InChIKeyYDGLDUYPCVMLLF-UHFFFAOYSA-N
MW453.99 g/mol
LogP3.65
Rot. Bonds11

About ethyl 4-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]butanoate

ethyl 4-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]butanoate (PubChem CID 55322443) has the molecular formula C21H28ClN3O4S and a molecular weight of 453.99 g/mol. Its IUPAC name is ethyl 4-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]butanoate
PubChem CID55322443
Molecular FormulaC21H28ClN3O4S
Molecular Weight453.99 g/mol
Exact Mass453.15
IUPAC Nameethyl 4-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCC(C)C
InChIInChI=1S/C21H28ClN3O4S/c1-4-29-19(27)6-5-10-23-18(26)13-30-21-24-17-12-15(22)7-8-16(17)20(28)25(21)11-9-14(2)3/h7-8,12,14H,4-6,9-11,13H2,1-3H3,(H,23,26)
InChIKeyYDGLDUYPCVMLLF-UHFFFAOYSA-N
XLogP3.65
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.99
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]butanoate with MolForge

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Related Compounds

2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2645284
N-butyl-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 7738113
N-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2431044
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 4004323
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide
CID 5149583
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 27973600
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)acetamide
CID 42971675
N'-[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 16542483
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2488330
N-butyl-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7691661
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 16509998
methyl 2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2574962

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]butanoate (CID 55322443) is ethyl 4-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCC(C)C.
What is the InChIKey of ethyl 4-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]butanoate?
The InChIKey is YDGLDUYPCVMLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O4S/c1-4-29-19(27)6-5-10-23-18(26)13-30-21-24-17-12-15(22)7-8-16(17)20(28)25(21)11-9-14(2)3/h7-8,12,14H,4-6,9-11,13H2,1-3H3,(H,23,26).
What are the key properties of ethyl 4-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]butanoate?
ethyl 4-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]butanoate has a molecular weight of 453.99 g/mol, XLogP of 3.65, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]butanoate is sourced from PubChem (CID 55322443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).