2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide

C18H24ClN3O3S — CID 2645284

IUPAC2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCC(C)C
InChIInChI=1S/C18H24ClN3O3S/c1-12(2)6-8-22-17(24)14-5-4-13(19)10-15(14)21-18(22)26-11-16(23)20-7-9-25-3/h4-5,10,12H,6-9,11H2,1-3H3,(H,20,23)
InChIKeyUSLPHQDQEAYJRO-UHFFFAOYSA-N
MW397.93 g/mol
LogP2.95
Rot. Bonds9

About 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide

2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide (PubChem CID 2645284) has the molecular formula C18H24ClN3O3S and a molecular weight of 397.93 g/mol. Its IUPAC name is 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
PubChem CID2645284
Molecular FormulaC18H24ClN3O3S
Molecular Weight397.93 g/mol
Exact Mass397.12
IUPAC Name2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCC(C)C
InChIInChI=1S/C18H24ClN3O3S/c1-12(2)6-8-22-17(24)14-5-4-13(19)10-15(14)21-18(22)26-11-16(23)20-7-9-25-3/h4-5,10,12H,6-9,11H2,1-3H3,(H,20,23)
InChIKeyUSLPHQDQEAYJRO-UHFFFAOYSA-N
XLogP2.95
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)acetamide
CID 42971675
ethyl 4-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]butanoate
CID 55322443
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
N'-[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 16542483
N-benzyl-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2611271
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2611286
N-butyl-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 7738113
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2488330
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 16509998

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide (CID 2645284) is 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide is COCCNC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCC(C)C.
What is the InChIKey of 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide?
The InChIKey is USLPHQDQEAYJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O3S/c1-12(2)6-8-22-17(24)14-5-4-13(19)10-15(14)21-18(22)26-11-16(23)20-7-9-25-3/h4-5,10,12H,6-9,11H2,1-3H3,(H,20,23).
What are the key properties of 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide?
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide has a molecular weight of 397.93 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 2645284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).