methyl 3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate

C24H32FN5O4S — CID 74531715

IUPACmethyl 3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
SMILESCOC(=O)C1CCC2C(=O)N(CC(=O)NCCN3CCN(c4ccccc4F)CC3)C(=S)NC2C1
InChIInChI=1S/C24H32FN5O4S/c1-34-23(33)16-6-7-17-19(14-16)27-24(35)30(22(17)32)15-21(31)26-8-9-28-10-12-29(13-11-28)20-5-3-2-4-18(20)25/h2-5,16-17,19H,6-15H2,1H3,(H,26,31)(H,27,35)
InChIKeyPMBMAEKCEAYKEK-UHFFFAOYSA-N
MW505.62 g/mol
LogP0.74
Rot. Bonds7

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

methyl 3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate (PubChem CID 74531715) has the molecular formula C24H32FN5O4S and a molecular weight of 505.62 g/mol. Its IUPAC name is methyl 3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
PubChem CID74531715
Molecular FormulaC24H32FN5O4S
Molecular Weight505.62 g/mol
Exact Mass505.22
IUPAC Namemethyl 3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
SMILESCOC(=O)C1CCC2C(=O)N(CC(=O)NCCN3CCN(c4ccccc4F)CC3)C(=S)NC2C1
InChIInChI=1S/C24H32FN5O4S/c1-34-23(33)16-6-7-17-19(14-16)27-24(35)30(22(17)32)15-21(31)26-8-9-28-10-12-29(13-11-28)20-5-3-2-4-18(20)25/h2-5,16-17,19H,6-15H2,1H3,(H,26,31)(H,27,35)
InChIKeyPMBMAEKCEAYKEK-UHFFFAOYSA-N
XLogP0.74
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate (CID 74531715) is methyl 3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate is COC(=O)C1CCC2C(=O)N(CC(=O)NCCN3CCN(c4ccccc4F)CC3)C(=S)NC2C1.
What is the InChIKey of methyl 3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The InChIKey is PMBMAEKCEAYKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O4S/c1-34-23(33)16-6-7-17-19(14-16)27-24(35)30(22(17)32)15-21(31)26-8-9-28-10-12-29(13-11-28)20-5-3-2-4-18(20)25/h2-5,16-17,19H,6-15H2,1H3,(H,26,31)(H,27,35).
What are the key properties of methyl 3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
methyl 3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 74531715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).