S-[4-[3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate

C23H24N4O3S — CID 56579902

IUPACS-[4-[3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)CCc2nc3ccccc3c(=O)n2C2CC2)cc1
InChIInChI=1S/C23H24N4O3S/c1-26(2)23(30)31-17-11-7-15(8-12-17)24-21(28)14-13-20-25-19-6-4-3-5-18(19)22(29)27(20)16-9-10-16/h3-8,11-12,16H,9-10,13-14H2,1-2H3,(H,24,28)
InChIKeyGQKQKPKRVQJBQB-UHFFFAOYSA-N
MW436.54 g/mol
LogP4.08
Rot. Bonds6

About S-[4-[3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate

S-[4-[3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56579902) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is S-[4-[3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56579902
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC NameS-[4-[3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)CCc2nc3ccccc3c(=O)n2C2CC2)cc1
InChIInChI=1S/C23H24N4O3S/c1-26(2)23(30)31-17-11-7-15(8-12-17)24-21(28)14-13-20-25-19-6-4-3-5-18(19)22(29)27(20)16-9-10-16/h3-8,11-12,16H,9-10,13-14H2,1-2H3,(H,24,28)
InChIKeyGQKQKPKRVQJBQB-UHFFFAOYSA-N
XLogP4.08
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-[3-(phenylcarbamoylamino)phenyl]propanamide
CID 55515218
3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-[3-(dimethylsulfamoyl)phenyl]propanamide
CID 55359950
3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-(2-phenylpyrimidin-5-yl)propanamide
CID 134009414
N-[4-(2-chlorophenoxy)phenyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide
CID 55453569
N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide
CID 55802198
3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoic acid
CID 7131753
3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-(9H-xanthen-9-yl)propanamide
CID 56547700
3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]propanamide
CID 55632270
methyl 2-[3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 56580760
(2-methoxy-2-oxoethyl) 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 43050906
2-[3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoylamino]-N-(3-methoxyphenyl)benzamide
CID 55359984
2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-phenylphenyl)acetamide
CID 46611934

Frequently Asked Questions

What is the IUPAC name of S-[4-[3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate (CID 56579902) is S-[4-[3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(NC(=O)CCc2nc3ccccc3c(=O)n2C2CC2)cc1.
What is the InChIKey of S-[4-[3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is GQKQKPKRVQJBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-26(2)23(30)31-17-11-7-15(8-12-17)24-21(28)14-13-20-25-19-6-4-3-5-18(19)22(29)27(20)16-9-10-16/h3-8,11-12,16H,9-10,13-14H2,1-2H3,(H,24,28).
What are the key properties of S-[4-[3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 436.54 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56579902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).