methyl 3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate

C16H17N3O5S — CID 42585656

IUPACmethyl 3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CC(=O)N3CCOCC3)c(=S)[nH]c2c1
InChIInChI=1S/C16H17N3O5S/c1-23-15(22)10-2-3-11-12(8-10)17-16(25)19(14(11)21)9-13(20)18-4-6-24-7-5-18/h2-3,8H,4-7,9H2,1H3,(H,17,25)
InChIKeyWARLCJJIEXUGFG-UHFFFAOYSA-N
MW363.40 g/mol
LogP0.70
Rot. Bonds3

About methyl 3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate

methyl 3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (PubChem CID 42585656) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is methyl 3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
PubChem CID42585656
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Namemethyl 3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CC(=O)N3CCOCC3)c(=S)[nH]c2c1
InChIInChI=1S/C16H17N3O5S/c1-23-15(22)10-2-3-11-12(8-10)17-16(25)19(14(11)21)9-13(20)18-4-6-24-7-5-18/h2-3,8H,4-7,9H2,1H3,(H,17,25)
InChIKeyWARLCJJIEXUGFG-UHFFFAOYSA-N
XLogP0.70
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate with MolForge

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Related Compounds

2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid
CID 27440469
methyl 4-oxo-3-[2-oxo-2-(propylamino)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585654
methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585661
methyl 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585644
methyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 4641991
methyl 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585797
diethyl-[2-[7-(morpholine-4-carbonyl)-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium
CID 5071318
methyl 3-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 27444871
methyl 4-oxo-3-[4-(2-oxo-2-piperidin-1-ylethyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 46289130
methyl 4-oxo-3-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585782
methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 714468
3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 3358550

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (CID 42585656) is methyl 3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CC(=O)N3CCOCC3)c(=S)[nH]c2c1.
What is the InChIKey of methyl 3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The InChIKey is WARLCJJIEXUGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-23-15(22)10-2-3-11-12(8-10)17-16(25)19(14(11)21)9-13(20)18-4-6-24-7-5-18/h2-3,8H,4-7,9H2,1H3,(H,17,25).
What are the key properties of methyl 3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
methyl 3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate has a molecular weight of 363.40 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 42585656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).