3-(3-methoxypropyl)-4-oxo-N-quinolin-6-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C22H20N4O3S — CID 60555865

IUPAC3-(3-methoxypropyl)-4-oxo-N-quinolin-6-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOCCCn1c(=S)[nH]c2cc(C(=O)Nc3ccc4ncccc4c3)ccc2c1=O
InChIInChI=1S/C22H20N4O3S/c1-29-11-3-10-26-21(28)17-7-5-15(13-19(17)25-22(26)30)20(27)24-16-6-8-18-14(12-16)4-2-9-23-18/h2,4-9,12-13H,3,10-11H2,1H3,(H,24,27)(H,25,30)
InChIKeyKJOHWMLXBSVUFV-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.90
Rot. Bonds6

About 3-(3-methoxypropyl)-4-oxo-N-quinolin-6-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-(3-methoxypropyl)-4-oxo-N-quinolin-6-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 60555865) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-4-oxo-N-quinolin-6-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(3-methoxypropyl)-4-oxo-N-quinolin-6-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID60555865
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name3-(3-methoxypropyl)-4-oxo-N-quinolin-6-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOCCCn1c(=S)[nH]c2cc(C(=O)Nc3ccc4ncccc4c3)ccc2c1=O
InChIInChI=1S/C22H20N4O3S/c1-29-11-3-10-26-21(28)17-7-5-15(13-19(17)25-22(26)30)20(27)24-16-6-8-18-14(12-16)4-2-9-23-18/h2,4-9,12-13H,3,10-11H2,1H3,(H,24,27)(H,25,30)
InChIKeyKJOHWMLXBSVUFV-UHFFFAOYSA-N
XLogP3.90
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-(3-methoxypropyl)-N-[4-(methylcarbamoylamino)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55520837
3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-N-[4-(trifluoromethoxy)phenyl]-1H-quinazoline-7-carboxamide
CID 25380763
N-(3-fluoro-4-imidazol-1-ylphenyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55955786
3-(3-methoxypropyl)-N-[2-(2-methylimidazol-1-yl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 154774483
N-[4-(azepan-1-yl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55480951
3-(2-methoxyethyl)-4-oxo-N-pyridin-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 18592722
N-(2,3-dimethylphenyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55430434
N-(3,4-dimethoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3593814
N-[2-(4-methoxyphenoxy)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46451164
N-(4-bromo-2-methylphenyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46643703
3-(3-methoxypropyl)-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55480697
N-[2-(2-chlorophenoxy)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55519539

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-4-oxo-N-quinolin-6-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-(3-methoxypropyl)-4-oxo-N-quinolin-6-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 60555865) is 3-(3-methoxypropyl)-4-oxo-N-quinolin-6-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-(3-methoxypropyl)-4-oxo-N-quinolin-6-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-(3-methoxypropyl)-4-oxo-N-quinolin-6-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide is COCCCn1c(=S)[nH]c2cc(C(=O)Nc3ccc4ncccc4c3)ccc2c1=O.
What is the InChIKey of 3-(3-methoxypropyl)-4-oxo-N-quinolin-6-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is KJOHWMLXBSVUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-29-11-3-10-26-21(28)17-7-5-15(13-19(17)25-22(26)30)20(27)24-16-6-8-18-14(12-16)4-2-9-23-18/h2,4-9,12-13H,3,10-11H2,1H3,(H,24,27)(H,25,30).
What are the key properties of 3-(3-methoxypropyl)-4-oxo-N-quinolin-6-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-(3-methoxypropyl)-4-oxo-N-quinolin-6-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-4-oxo-N-quinolin-6-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 60555865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).