methyl 3-[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate

C21H20ClN3O4S — CID 42586032

IUPACmethyl 3-[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCCC(=O)NCc3ccc(Cl)cc3)c(=S)[nH]c2c1
InChIInChI=1S/C21H20ClN3O4S/c1-29-20(28)14-6-9-16-17(11-14)24-21(30)25(19(16)27)10-2-3-18(26)23-12-13-4-7-15(22)8-5-13/h4-9,11H,2-3,10,12H2,1H3,(H,23,26)(H,24,30)
InChIKeyANCNSIKEJZCNPU-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.60
Rot. Bonds7

About methyl 3-[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate

methyl 3-[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (PubChem CID 42586032) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is methyl 3-[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
PubChem CID42586032
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC Namemethyl 3-[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCCC(=O)NCc3ccc(Cl)cc3)c(=S)[nH]c2c1
InChIInChI=1S/C21H20ClN3O4S/c1-29-20(28)14-6-9-16-17(11-14)24-21(30)25(19(16)27)10-2-3-18(26)23-12-13-4-7-15(22)8-5-13/h4-9,11H,2-3,10,12H2,1H3,(H,23,26)(H,24,30)
InChIKeyANCNSIKEJZCNPU-UHFFFAOYSA-N
XLogP3.60
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[6-[2-(4-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 4091982
methyl 4-oxo-3-[4-oxo-4-[[(2R)-2-phenylpropyl]amino]butyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 92866088
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
N-[(4-chlorophenyl)methyl]-4-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)butanamide
CID 46257878
methyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 4641991
methyl 4-oxo-3-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585779
methyl 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585797
methyl 4-oxo-3-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585782
N-[(4-chlorophenyl)methyl]-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide
CID 46258040
methyl 3-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 27444871
methyl 3-[[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 27440502
N-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46541503

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (CID 42586032) is methyl 3-[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CCCC(=O)NCc3ccc(Cl)cc3)c(=S)[nH]c2c1.
What is the InChIKey of methyl 3-[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The InChIKey is ANCNSIKEJZCNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c1-29-20(28)14-6-9-16-17(11-14)24-21(30)25(19(16)27)10-2-3-18(26)23-12-13-4-7-15(22)8-5-13/h4-9,11H,2-3,10,12H2,1H3,(H,23,26)(H,24,30).
What are the key properties of methyl 3-[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
methyl 3-[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate has a molecular weight of 445.93 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 42586032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).