3-ethyl-N-(3-methyloxolan-3-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C16H19N3O3S — CID 122132347

IUPAC3-ethyl-N-(3-methyloxolan-3-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCn1c(=S)[nH]c2cc(C(=O)NC3(C)CCOC3)ccc2c1=O
InChIInChI=1S/C16H19N3O3S/c1-3-19-14(21)11-5-4-10(8-12(11)17-15(19)23)13(20)18-16(2)6-7-22-9-16/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,23)(H,18,20)
InChIKeyOZODVPKOGRAIOX-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.99
Rot. Bonds3

About 3-ethyl-N-(3-methyloxolan-3-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-ethyl-N-(3-methyloxolan-3-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 122132347) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-ethyl-N-(3-methyloxolan-3-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-(3-methyloxolan-3-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID122132347
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name3-ethyl-N-(3-methyloxolan-3-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCn1c(=S)[nH]c2cc(C(=O)NC3(C)CCOC3)ccc2c1=O
InChIInChI=1S/C16H19N3O3S/c1-3-19-14(21)11-5-4-10(8-12(11)17-15(19)23)13(20)18-16(2)6-7-22-9-16/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,23)(H,18,20)
InChIKeyOZODVPKOGRAIOX-UHFFFAOYSA-N
XLogP1.99
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-N-(1-ethylcyclobutyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 122145152
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CID 51120102
3-ethyl-N-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27259827
3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27660271
3-ethyl-N-(5-methylhexan-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 134061413
N-[(2-chlorophenyl)methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27534704
3-ethyl-4-oxo-N-(3-phenylprop-2-ynyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24622883
N-(3-butoxypropyl)-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27683039
N,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 37250315
3-ethyl-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24605772
7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659116
3-ethyl-N-[1-(4-methylphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46635929

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(3-methyloxolan-3-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-ethyl-N-(3-methyloxolan-3-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 122132347) is 3-ethyl-N-(3-methyloxolan-3-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-ethyl-N-(3-methyloxolan-3-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-ethyl-N-(3-methyloxolan-3-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCn1c(=S)[nH]c2cc(C(=O)NC3(C)CCOC3)ccc2c1=O.
What is the InChIKey of 3-ethyl-N-(3-methyloxolan-3-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is OZODVPKOGRAIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-3-19-14(21)11-5-4-10(8-12(11)17-15(19)23)13(20)18-16(2)6-7-22-9-16/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,23)(H,18,20).
What are the key properties of 3-ethyl-N-(3-methyloxolan-3-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-ethyl-N-(3-methyloxolan-3-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 333.41 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-(3-methyloxolan-3-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 122132347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).