2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexyl-N-ethylacetamide

C22H30ClN3O3S — CID 55311914

IUPAC2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexyl-N-ethylacetamide
SMILESCCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCCOC)C1CCCCC1
InChIInChI=1S/C22H30ClN3O3S/c1-3-25(17-8-5-4-6-9-17)20(27)15-30-22-24-19-14-16(23)10-11-18(19)21(28)26(22)12-7-13-29-2/h10-11,14,17H,3-9,12-13,15H2,1-2H3
InChIKeyHVXFCRDLWOTVKY-UHFFFAOYSA-N
MW452.02 g/mol
LogP4.36
Rot. Bonds9

About 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexyl-N-ethylacetamide

2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexyl-N-ethylacetamide (PubChem CID 55311914) has the molecular formula C22H30ClN3O3S and a molecular weight of 452.02 g/mol. Its IUPAC name is 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexyl-N-ethylacetamide.

Molecular Properties

Compound Name2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexyl-N-ethylacetamide
PubChem CID55311914
Molecular FormulaC22H30ClN3O3S
Molecular Weight452.02 g/mol
Exact Mass451.17
IUPAC Name2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexyl-N-ethylacetamide
SMILESCCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCCOC)C1CCCCC1
InChIInChI=1S/C22H30ClN3O3S/c1-3-25(17-8-5-4-6-9-17)20(27)15-30-22-24-19-14-16(23)10-11-18(19)21(28)26(22)12-7-13-29-2/h10-11,14,17H,3-9,12-13,15H2,1-2H3
InChIKeyHVXFCRDLWOTVKY-UHFFFAOYSA-N
XLogP4.36
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.02
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-dicyclohexyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3181435
7-chloro-3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one
CID 112777929
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N,N-diethylacetamide
CID 55309371
2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 112777902
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 42402920
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40815048
(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
CID 7798468
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 2389146
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 42015219
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 40948239
N-benzyl-N-tert-butyl-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2611072
N-(2-chloro-4,6-dimethylphenyl)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42015354

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexyl-N-ethylacetamide?
The IUPAC name of 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexyl-N-ethylacetamide (CID 55311914) is 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexyl-N-ethylacetamide.
What is the SMILES notation for 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexyl-N-ethylacetamide?
The canonical SMILES for 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexyl-N-ethylacetamide is CCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCCOC)C1CCCCC1.
What is the InChIKey of 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexyl-N-ethylacetamide?
The InChIKey is HVXFCRDLWOTVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O3S/c1-3-25(17-8-5-4-6-9-17)20(27)15-30-22-24-19-14-16(23)10-11-18(19)21(28)26(22)12-7-13-29-2/h10-11,14,17H,3-9,12-13,15H2,1-2H3.
What are the key properties of 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexyl-N-ethylacetamide?
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexyl-N-ethylacetamide has a molecular weight of 452.02 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexyl-N-ethylacetamide is sourced from PubChem (CID 55311914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).