[2-[[(7S)-7-(furan-2-yl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate

C19H20N4O4S2 — CID 2022143

IUPAC[2-[[(7S)-7-(furan-2-yl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate
SMILESO=C(CSC(=S)N1CCOCC1)Nc1ncc2c(n1)C[C@H](c1ccco1)CC2=O
InChIInChI=1S/C19H20N4O4S2/c24-15-9-12(16-2-1-5-27-16)8-14-13(15)10-20-18(21-14)22-17(25)11-29-19(28)23-3-6-26-7-4-23/h1-2,5,10,12H,3-4,6-9,11H2,(H,20,21,22,25)/t12-/m0/s1
InChIKeyBFANXKFXQACWJZ-LBPRGKRZSA-N
MW432.53 g/mol
LogP2.27
Rot. Bonds4

About [2-[[(7S)-7-(furan-2-yl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate

[2-[[(7S)-7-(furan-2-yl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate (PubChem CID 2022143) has the molecular formula C19H20N4O4S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is [2-[[(7S)-7-(furan-2-yl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate.

Molecular Properties

Compound Name[2-[[(7S)-7-(furan-2-yl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate
PubChem CID2022143
Molecular FormulaC19H20N4O4S2
Molecular Weight432.53 g/mol
Exact Mass432.09
IUPAC Name[2-[[(7S)-7-(furan-2-yl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate
SMILESO=C(CSC(=S)N1CCOCC1)Nc1ncc2c(n1)C[C@H](c1ccco1)CC2=O
InChIInChI=1S/C19H20N4O4S2/c24-15-9-12(16-2-1-5-27-16)8-14-13(15)10-20-18(21-14)22-17(25)11-29-19(28)23-3-6-26-7-4-23/h1-2,5,10,12H,3-4,6-9,11H2,(H,20,21,22,25)/t12-/m0/s1
InChIKeyBFANXKFXQACWJZ-LBPRGKRZSA-N
XLogP2.27
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-[7-(furan-2-yl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]propanamide
CID 3137931
N-[7-(furan-2-yl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]benzamide
CID 2886839
1-(3,4-dichlorophenyl)-3-[(7R)-7-(furan-2-yl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]urea
CID 1314954
2-[(4-fluorophenyl)methylamino]-7-(furan-2-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 5297233
(7S)-2-[(4-fluorophenyl)methylamino]-7-(furan-2-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 7332901
(7R)-7-(furan-2-yl)-2-[[(2R)-oxolan-2-yl]methylamino]-7,8-dihydro-6H-quinazolin-5-one
CID 2042847
N-[(7R)-7-(furan-2-yl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-3,4,5-trimethoxybenzamide
CID 2004861
7-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 3162746
2-(4-chlorophenyl)sulfanyl-N-[(7S)-5-oxo-7-phenyl-7,8-dihydro-6H-quinazolin-2-yl]acetamide
CID 1491873
2-[(4,7-dimethylquinazolin-2-yl)amino]-7-(furan-2-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 3725042
(7R)-2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-7-(furan-2-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 1400850
(7R)-2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-7-(furan-2-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 1399294

Frequently Asked Questions

What is the IUPAC name of [2-[[(7S)-7-(furan-2-yl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate?
The IUPAC name of [2-[[(7S)-7-(furan-2-yl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate (CID 2022143) is [2-[[(7S)-7-(furan-2-yl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate.
What is the SMILES notation for [2-[[(7S)-7-(furan-2-yl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate?
The canonical SMILES for [2-[[(7S)-7-(furan-2-yl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate is O=C(CSC(=S)N1CCOCC1)Nc1ncc2c(n1)C[C@H](c1ccco1)CC2=O.
What is the InChIKey of [2-[[(7S)-7-(furan-2-yl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate?
The InChIKey is BFANXKFXQACWJZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N4O4S2/c24-15-9-12(16-2-1-5-27-16)8-14-13(15)10-20-18(21-14)22-17(25)11-29-19(28)23-3-6-26-7-4-23/h1-2,5,10,12H,3-4,6-9,11H2,(H,20,21,22,25)/t12-/m0/s1.
What are the key properties of [2-[[(7S)-7-(furan-2-yl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate?
[2-[[(7S)-7-(furan-2-yl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate has a molecular weight of 432.53 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(7S)-7-(furan-2-yl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]amino]-2-oxoethyl] morpholine-4-carbodithioate is sourced from PubChem (CID 2022143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).