N-tert-butyl-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide

C20H28ClN3O3S — CID 2491173

IUPACN-tert-butyl-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
SMILESCC(C)OCCCn1c(SCC(=O)NC(C)(C)C)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H28ClN3O3S/c1-13(2)27-10-6-9-24-18(26)15-8-7-14(21)11-16(15)22-19(24)28-12-17(25)23-20(3,4)5/h7-8,11,13H,6,9-10,12H2,1-5H3,(H,23,25)
InChIKeyXODSVWMSDGOJPE-UHFFFAOYSA-N
MW425.98 g/mol
LogP3.87
Rot. Bonds8

About N-tert-butyl-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide

N-tert-butyl-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide (PubChem CID 2491173) has the molecular formula C20H28ClN3O3S and a molecular weight of 425.98 g/mol. Its IUPAC name is N-tert-butyl-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
PubChem CID2491173
Molecular FormulaC20H28ClN3O3S
Molecular Weight425.98 g/mol
Exact Mass425.15
IUPAC NameN-tert-butyl-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
SMILESCC(C)OCCCn1c(SCC(=O)NC(C)(C)C)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H28ClN3O3S/c1-13(2)27-10-6-9-24-18(26)15-8-7-14(21)11-16(15)22-19(24)28-12-17(25)23-20(3,4)5/h7-8,11,13H,6,9-10,12H2,1-5H3,(H,23,25)
InChIKeyXODSVWMSDGOJPE-UHFFFAOYSA-N
XLogP3.87
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.98
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-tert-butyl-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylacetamide
CID 7797003
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 2491185
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 40948197
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-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 40948196
N-(3-chloro-2-methylphenyl)-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 31225106
7-chloro-3-(3-propan-2-yloxypropyl)-2-prop-2-enylsulfanylquinazolin-4-one
CID 112776366
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 40948239
N-tert-butyl-2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide
CID 2624649
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide
CID 55524048
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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-tert-butyl-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide (CID 2491173) is N-tert-butyl-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-tert-butyl-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-tert-butyl-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide is CC(C)OCCCn1c(SCC(=O)NC(C)(C)C)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of N-tert-butyl-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide?
The InChIKey is XODSVWMSDGOJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O3S/c1-13(2)27-10-6-9-24-18(26)15-8-7-14(21)11-16(15)22-19(24)28-12-17(25)23-20(3,4)5/h7-8,11,13H,6,9-10,12H2,1-5H3,(H,23,25).
What are the key properties of N-tert-butyl-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide?
N-tert-butyl-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 425.98 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2491173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).