methyl 3-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate

C21H26ClN3O4S — CID 74824591

IUPACmethyl 3-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
SMILESCOC(=O)C1CCC2C(=O)N(CCC(=O)NCCc3ccc(Cl)cc3)C(=S)NC2C1
InChIInChI=1S/C21H26ClN3O4S/c1-29-20(28)14-4-7-16-17(12-14)24-21(30)25(19(16)27)11-9-18(26)23-10-8-13-2-5-15(22)6-3-13/h2-3,5-6,14,16-17H,4,7-12H2,1H3,(H,23,26)(H,24,30)
InChIKeySFXVGSYBMWZSIS-UHFFFAOYSA-N
MW451.98 g/mol
LogP2.06
Rot. Bonds7

About methyl 3-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate

methyl 3-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate (PubChem CID 74824591) has the molecular formula C21H26ClN3O4S and a molecular weight of 451.98 g/mol. Its IUPAC name is methyl 3-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
PubChem CID74824591
Molecular FormulaC21H26ClN3O4S
Molecular Weight451.98 g/mol
Exact Mass451.13
IUPAC Namemethyl 3-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
SMILESCOC(=O)C1CCC2C(=O)N(CCC(=O)NCCc3ccc(Cl)cc3)C(=S)NC2C1
InChIInChI=1S/C21H26ClN3O4S/c1-29-20(28)14-4-7-16-17(12-14)24-21(30)25(19(16)27)11-9-18(26)23-10-8-13-2-5-15(22)6-3-13/h2-3,5-6,14,16-17H,4,7-12H2,1H3,(H,23,26)(H,24,30)
InChIKeySFXVGSYBMWZSIS-UHFFFAOYSA-N
XLogP2.06
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 4-oxo-3-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74531728
methyl 4-oxo-3-[3-oxo-3-[2-(4-phenylpiperazin-1-yl)ethylamino]propyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74824606
3-(2-methoxyethyl)-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 78345025
methyl 3-[6-[2-(2-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 78341853
methyl 3-[[4-(cyclopentylcarbamoyl)phenyl]methyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 78343155
methyl 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74824592
methyl 3-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 156592689
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2710099
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2710098
methyl 3-(1-benzylpiperidin-4-yl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74531710
N-[2-(4-chlorophenyl)ethyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide
CID 9453956
methyl 4-oxo-3-(4-propan-2-ylphenyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74711281

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate (CID 74824591) is methyl 3-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate is COC(=O)C1CCC2C(=O)N(CCC(=O)NCCc3ccc(Cl)cc3)C(=S)NC2C1.
What is the InChIKey of methyl 3-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The InChIKey is SFXVGSYBMWZSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4S/c1-29-20(28)14-4-7-16-17(12-14)24-21(30)25(19(16)27)11-9-18(26)23-10-8-13-2-5-15(22)6-3-13/h2-3,5-6,14,16-17H,4,7-12H2,1H3,(H,23,26)(H,24,30).
What are the key properties of methyl 3-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
methyl 3-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate has a molecular weight of 451.98 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 74824591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).