methyl (E)-5-[6-[(3-methyloxetan-3-yl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]pent-2-enoate

C18H21N3O7S — CID 169032066

IUPACmethyl (E)-5-[6-[(3-methyloxetan-3-yl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]pent-2-enoate
SMILESCOC(=O)/C=C/CCn1c(=O)[nH]c2ccc(S(=O)(=O)NC3(C)COC3)cc2c1=O
InChIInChI=1S/C18H21N3O7S/c1-18(10-28-11-18)20-29(25,26)12-6-7-14-13(9-12)16(23)21(17(24)19-14)8-4-3-5-15(22)27-2/h3,5-7,9,20H,4,8,10-11H2,1-2H3,(H,19,24)/b5-3+
InChIKeyXSRPVCSBOSRCQW-HWKANZROSA-N
MW423.45 g/mol
LogP-0.12
Rot. Bonds7

About methyl (E)-5-[6-[(3-methyloxetan-3-yl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]pent-2-enoate

methyl (E)-5-[6-[(3-methyloxetan-3-yl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]pent-2-enoate (PubChem CID 169032066) has the molecular formula C18H21N3O7S and a molecular weight of 423.45 g/mol. Its IUPAC name is methyl (E)-5-[6-[(3-methyloxetan-3-yl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[6-[(3-methyloxetan-3-yl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]pent-2-enoate
PubChem CID169032066
Molecular FormulaC18H21N3O7S
Molecular Weight423.45 g/mol
Exact Mass423.11
IUPAC Namemethyl (E)-5-[6-[(3-methyloxetan-3-yl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]pent-2-enoate
SMILESCOC(=O)/C=C/CCn1c(=O)[nH]c2ccc(S(=O)(=O)NC3(C)COC3)cc2c1=O
InChIInChI=1S/C18H21N3O7S/c1-18(10-28-11-18)20-29(25,26)12-6-7-14-13(9-12)16(23)21(17(24)19-14)8-4-3-5-15(22)27-2/h3,5-7,9,20H,4,8,10-11H2,1-2H3,(H,19,24)/b5-3+
InChIKeyXSRPVCSBOSRCQW-HWKANZROSA-N
XLogP-0.12
TPSA136.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-5-[6-[(3-methyloxetan-3-yl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]pent-2-enoate with MolForge

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Related Compounds

N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 121398394
tert-butyl N-[5-[[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate
CID 121398754
methyl (E)-4-[[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]amino]-4-oxobut-2-enoate
CID 169187123
N-(1-methylcyclopropyl)-1-(oxetan-3-ylmethyl)-2,4-dioxoquinazoline-6-sulfonamide;prop-2-enamide
CID 169187330
N-(1-methylcyclopropyl)-2,4-dioxo-1-(3,3,3-trifluoropropyl)quinazoline-6-sulfonamide
CID 169187288
1-methyl-N-(1-methylcyclopropyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398085
3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonic acid;hydrochloride
CID 175312121
N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-oxadiazolidin-2-yl)-2-oxo-1H-benzimidazole-5-sulfonamide
CID 135215641
3-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398413
N-[3-(difluoromethyl)oxetan-3-yl]-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide
CID 169032152
N-(3-cyanooxetan-3-yl)-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide
CID 169032063
3-(6-hydroxy-2,4-dioxo-1H-quinazolin-3-yl)propanoic acid
CID 117262745

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[6-[(3-methyloxetan-3-yl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]pent-2-enoate?
The IUPAC name of methyl (E)-5-[6-[(3-methyloxetan-3-yl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]pent-2-enoate (CID 169032066) is methyl (E)-5-[6-[(3-methyloxetan-3-yl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]pent-2-enoate.
What is the SMILES notation for methyl (E)-5-[6-[(3-methyloxetan-3-yl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]pent-2-enoate?
The canonical SMILES for methyl (E)-5-[6-[(3-methyloxetan-3-yl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]pent-2-enoate is COC(=O)/C=C/CCn1c(=O)[nH]c2ccc(S(=O)(=O)NC3(C)COC3)cc2c1=O.
What is the InChIKey of methyl (E)-5-[6-[(3-methyloxetan-3-yl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]pent-2-enoate?
The InChIKey is XSRPVCSBOSRCQW-HWKANZROSA-N. The full InChI is InChI=1S/C18H21N3O7S/c1-18(10-28-11-18)20-29(25,26)12-6-7-14-13(9-12)16(23)21(17(24)19-14)8-4-3-5-15(22)27-2/h3,5-7,9,20H,4,8,10-11H2,1-2H3,(H,19,24)/b5-3+.
What are the key properties of methyl (E)-5-[6-[(3-methyloxetan-3-yl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]pent-2-enoate?
methyl (E)-5-[6-[(3-methyloxetan-3-yl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]pent-2-enoate has a molecular weight of 423.45 g/mol, XLogP of -0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[6-[(3-methyloxetan-3-yl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]pent-2-enoate is sourced from PubChem (CID 169032066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).