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

C17H23N3O3S — CID 866393

IUPACmethyl 3-[3-(diethylamino)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCCN(CC)CCCn1c(=S)[nH]c2cc(C(=O)OC)ccc2c1=O
InChIInChI=1S/C17H23N3O3S/c1-4-19(5-2)9-6-10-20-15(21)13-8-7-12(16(22)23-3)11-14(13)18-17(20)24/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,24)
InChIKeyFBARBMLOSFUPQA-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.58
Rot. Bonds7

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

methyl 3-[3-(diethylamino)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (PubChem CID 866393) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is methyl 3-[3-(diethylamino)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(diethylamino)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
PubChem CID866393
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Namemethyl 3-[3-(diethylamino)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCCN(CC)CCCn1c(=S)[nH]c2cc(C(=O)OC)ccc2c1=O
InChIInChI=1S/C17H23N3O3S/c1-4-19(5-2)9-6-10-20-15(21)13-8-7-12(16(22)23-3)11-14(13)18-17(20)24/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,24)
InChIKeyFBARBMLOSFUPQA-UHFFFAOYSA-N
XLogP2.58
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-({[(4-methylbenzoyl)amino]carbonothioyl}amino)benzoate
CID 881867
3-(2-Methylpropyl)-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylic acid
CID 2546211
3-(2,4-Dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid
CID 139534352
Methyl 3-{[(4-methyl-1-piperazinyl)carbonothioyl]amino}benzoate
CID 726423
Methyl 2-(acetylcarbamothioylamino)benzoate
CID 833655
Ethyl 3-{[(4-methylbenzyl)carbamothioyl]amino}benzoate
CID 970082
Methyl 5-(benzoylcarbamothioylamino)-2-morpholin-4-ylbenzoate
CID 2741290
Methyl 3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxylate
CID 3462293
Dimethyl 2-[(1-piperidinylcarbonothioyl)amino]terephthalate
CID 1832317
Dimethyl 2-{[(4-phenyl-1-piperazinyl)carbonothioyl]amino}terephthalate
CID 1940329
Methyl 2-[(4-cyclohexylpiperazine-1-carbothioyl)amino]benzoate
CID 3872378
6-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoic acid
CID 4384925

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(diethylamino)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-[3-(diethylamino)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (CID 866393) is methyl 3-[3-(diethylamino)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[3-(diethylamino)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[3-(diethylamino)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is CCN(CC)CCCn1c(=S)[nH]c2cc(C(=O)OC)ccc2c1=O.
What is the InChIKey of methyl 3-[3-(diethylamino)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The InChIKey is FBARBMLOSFUPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-4-19(5-2)9-6-10-20-15(21)13-8-7-12(16(22)23-3)11-14(13)18-17(20)24/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,24).
What are the key properties of methyl 3-[3-(diethylamino)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
methyl 3-[3-(diethylamino)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate has a molecular weight of 349.46 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(diethylamino)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 866393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).