methyl 4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate

C20H20N4O6S2 — CID 42585672

IUPACmethyl 4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(=S)[nH]c2c1
InChIInChI=1S/C20H20N4O6S2/c1-30-19(27)13-4-7-15-16(10-13)23-20(31)24(18(15)26)11-17(25)22-9-8-12-2-5-14(6-3-12)32(21,28)29/h2-7,10H,8-9,11H2,1H3,(H,22,25)(H,23,31)(H2,21,28,29)
InChIKeyLYHSADKTCHDGIR-UHFFFAOYSA-N
MW476.54 g/mol
LogP0.85
Rot. Bonds7

About methyl 4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate

methyl 4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate (PubChem CID 42585672) has the molecular formula C20H20N4O6S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is methyl 4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
PubChem CID42585672
Molecular FormulaC20H20N4O6S2
Molecular Weight476.54 g/mol
Exact Mass476.08
IUPAC Namemethyl 4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(=S)[nH]c2c1
InChIInChI=1S/C20H20N4O6S2/c1-30-19(27)13-4-7-15-16(10-13)23-20(31)24(18(15)26)11-17(25)22-9-8-12-2-5-14(6-3-12)32(21,28)29/h2-7,10H,8-9,11H2,1H3,(H,22,25)(H,23,31)(H2,21,28,29)
InChIKeyLYHSADKTCHDGIR-UHFFFAOYSA-N
XLogP0.85
TPSA153.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-oxo-3-[2-oxo-2-(propylamino)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585654
2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid
CID 27440469
methyl 3-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 27444871
methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585661
4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 5079345
methyl 3-[6-[2-(4-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 4091982
methyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 4641991
methyl 3-[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42586032
methyl 4-oxo-3-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585782
methyl 3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585656
3-(4-methylphenyl)-2,4-dioxo-N-[2-(4-sulfamoylphenyl)ethyl]-1H-quinazoline-7-carboxamide
CID 22423581
methyl 3-chloro-4-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethoxy]benzoate
CID 55578270

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate (CID 42585672) is methyl 4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(=S)[nH]c2c1.
What is the InChIKey of methyl 4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The InChIKey is LYHSADKTCHDGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S2/c1-30-19(27)13-4-7-15-16(10-13)23-20(31)24(18(15)26)11-17(25)22-9-8-12-2-5-14(6-3-12)32(21,28)29/h2-7,10H,8-9,11H2,1H3,(H,22,25)(H,23,31)(H2,21,28,29).
What are the key properties of methyl 4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate?
methyl 4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate has a molecular weight of 476.54 g/mol, XLogP of 0.85, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 42585672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).