2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide

C21H30ClN3O4S — CID 55524048

IUPAC2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)C(C)Sc1nc2cc(Cl)ccc2c(=O)n1CCCOC(C)C
InChIInChI=1S/C21H30ClN3O4S/c1-14(2)29-12-6-10-25-20(27)17-8-7-16(22)13-18(17)24-21(25)30-15(3)19(26)23-9-5-11-28-4/h7-8,13-15H,5-6,9-12H2,1-4H3,(H,23,26)
InChIKeyDMGHNGXVTZIDRY-UHFFFAOYSA-N
MW456.01 g/mol
LogP3.50
Rot. Bonds12

About 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide

2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide (PubChem CID 55524048) has the molecular formula C21H30ClN3O4S and a molecular weight of 456.01 g/mol. Its IUPAC name is 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide.

Molecular Properties

Compound Name2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide
PubChem CID55524048
Molecular FormulaC21H30ClN3O4S
Molecular Weight456.01 g/mol
Exact Mass455.16
IUPAC Name2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)C(C)Sc1nc2cc(Cl)ccc2c(=O)n1CCCOC(C)C
InChIInChI=1S/C21H30ClN3O4S/c1-14(2)29-12-6-10-25-20(27)17-8-7-16(22)13-18(17)24-21(25)30-15(3)19(26)23-9-5-11-28-4/h7-8,13-15H,5-6,9-12H2,1-4H3,(H,23,26)
InChIKeyDMGHNGXVTZIDRY-UHFFFAOYSA-N
XLogP3.50
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.01
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46622053
(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
CID 7798468
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 46623354
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide
CID 46623475
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)propanamide
CID 42981848
(2S)-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 25482344
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 51235316
(2S)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-2-cyano-3-methylbutan-2-yl]propanamide
CID 26010648
2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide
CID 46811396
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 40948197
2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46624504
(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7798464

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide?
The IUPAC name of 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide (CID 55524048) is 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide.
What is the SMILES notation for 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide?
The canonical SMILES for 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide is COCCCNC(=O)C(C)Sc1nc2cc(Cl)ccc2c(=O)n1CCCOC(C)C.
What is the InChIKey of 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide?
The InChIKey is DMGHNGXVTZIDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O4S/c1-14(2)29-12-6-10-25-20(27)17-8-7-16(22)13-18(17)24-21(25)30-15(3)19(26)23-9-5-11-28-4/h7-8,13-15H,5-6,9-12H2,1-4H3,(H,23,26).
What are the key properties of 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide?
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide has a molecular weight of 456.01 g/mol, XLogP of 3.50, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide is sourced from PubChem (CID 55524048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).