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

C15H17N3O4S — CID 42585654

IUPACmethyl 4-oxo-3-[2-oxo-2-(propylamino)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCCCNC(=O)Cn1c(=S)[nH]c2cc(C(=O)OC)ccc2c1=O
InChIInChI=1S/C15H17N3O4S/c1-3-6-16-12(19)8-18-13(20)10-5-4-9(14(21)22-2)7-11(10)17-15(18)23/h4-5,7H,3,6,8H2,1-2H3,(H,16,19)(H,17,23)
InChIKeyWQVGDTLXXFIPFB-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.37
Rot. Bonds5

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

methyl 4-oxo-3-[2-oxo-2-(propylamino)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate (PubChem CID 42585654) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is methyl 4-oxo-3-[2-oxo-2-(propylamino)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-3-[2-oxo-2-(propylamino)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
PubChem CID42585654
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Namemethyl 4-oxo-3-[2-oxo-2-(propylamino)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCCCNC(=O)Cn1c(=S)[nH]c2cc(C(=O)OC)ccc2c1=O
InChIInChI=1S/C15H17N3O4S/c1-3-6-16-12(19)8-18-13(20)10-5-4-9(14(21)22-2)7-11(10)17-15(18)23/h4-5,7H,3,6,8H2,1-2H3,(H,16,19)(H,17,23)
InChIKeyWQVGDTLXXFIPFB-UHFFFAOYSA-N
XLogP1.37
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585672
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
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
methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 714468
methyl 3-[6-(butylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 4091974
methyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 4641991
methyl 4-oxo-3-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585779
methyl 3-[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42586032
N-(3-butoxypropyl)-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27683039

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-3-[2-oxo-2-(propylamino)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 4-oxo-3-[2-oxo-2-(propylamino)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate (CID 42585654) is methyl 4-oxo-3-[2-oxo-2-(propylamino)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-oxo-3-[2-oxo-2-(propylamino)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 4-oxo-3-[2-oxo-2-(propylamino)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate is CCCNC(=O)Cn1c(=S)[nH]c2cc(C(=O)OC)ccc2c1=O.
What is the InChIKey of methyl 4-oxo-3-[2-oxo-2-(propylamino)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The InChIKey is WQVGDTLXXFIPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-3-6-16-12(19)8-18-13(20)10-5-4-9(14(21)22-2)7-11(10)17-15(18)23/h4-5,7H,3,6,8H2,1-2H3,(H,16,19)(H,17,23).
What are the key properties of methyl 4-oxo-3-[2-oxo-2-(propylamino)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate?
methyl 4-oxo-3-[2-oxo-2-(propylamino)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate has a molecular weight of 335.39 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-3-[2-oxo-2-(propylamino)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 42585654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).