3-(2-methoxyethyl)-4-oxo-N-pyridin-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C17H16N4O3S — CID 18592722

IUPAC3-(2-methoxyethyl)-4-oxo-N-pyridin-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOCCn1c(=S)[nH]c2cc(C(=O)Nc3ccccn3)ccc2c1=O
InChIInChI=1S/C17H16N4O3S/c1-24-9-8-21-16(23)12-6-5-11(10-13(12)19-17(21)25)15(22)20-14-4-2-3-7-18-14/h2-7,10H,8-9H2,1H3,(H,19,25)(H,18,20,22)
InChIKeyLANFACLCEJBUAS-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.35
Rot. Bonds5

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

3-(2-methoxyethyl)-4-oxo-N-pyridin-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 18592722) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-4-oxo-N-pyridin-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(2-methoxyethyl)-4-oxo-N-pyridin-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID18592722
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name3-(2-methoxyethyl)-4-oxo-N-pyridin-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOCCn1c(=S)[nH]c2cc(C(=O)Nc3ccccn3)ccc2c1=O
InChIInChI=1S/C17H16N4O3S/c1-24-9-8-21-16(23)12-6-5-11(10-13(12)19-17(21)25)15(22)20-14-4-2-3-7-18-14/h2-7,10H,8-9H2,1H3,(H,19,25)(H,18,20,22)
InChIKeyLANFACLCEJBUAS-UHFFFAOYSA-N
XLogP2.35
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.35
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

3-(3-methoxypropyl)-4-oxo-N-quinolin-6-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60555865
3-(3-methoxypropyl)-N-[2-(2-methylimidazol-1-yl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 154774483
3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-N-(thiophen-2-ylmethyl)-1H-quinazoline-7-carboxamide
CID 4609877
3-(3-methoxypropyl)-N-[4-(methylcarbamoylamino)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55520837
N-[3-(diethylamino)propyl]-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3426136
3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4194151
3-(3-methoxypropyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55462249
N-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46541954
N-(4-bromo-2-methylphenyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46643703
N-[2-(2-chlorophenoxy)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55519539
3-(3-methoxypropyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55523138
7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4215295

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-4-oxo-N-pyridin-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-(2-methoxyethyl)-4-oxo-N-pyridin-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 18592722) is 3-(2-methoxyethyl)-4-oxo-N-pyridin-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-(2-methoxyethyl)-4-oxo-N-pyridin-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-(2-methoxyethyl)-4-oxo-N-pyridin-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide is COCCn1c(=S)[nH]c2cc(C(=O)Nc3ccccn3)ccc2c1=O.
What is the InChIKey of 3-(2-methoxyethyl)-4-oxo-N-pyridin-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is LANFACLCEJBUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-24-9-8-21-16(23)12-6-5-11(10-13(12)19-17(21)25)15(22)20-14-4-2-3-7-18-14/h2-7,10H,8-9H2,1H3,(H,19,25)(H,18,20,22).
What are the key properties of 3-(2-methoxyethyl)-4-oxo-N-pyridin-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-(2-methoxyethyl)-4-oxo-N-pyridin-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 356.41 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-4-oxo-N-pyridin-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 18592722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).