3-(8,9-dimethoxy-2-oxo-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-3-yl)-N-(pyridin-2-ylmethyl)propanamide

C21H21N5O4S — CID 163339963

IUPAC3-(8,9-dimethoxy-2-oxo-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-3-yl)-N-(pyridin-2-ylmethyl)propanamide
SMILESCOc1cc2nc(=S)n3c(c2cc1OC)NC(=O)C3CCC(=O)NCc1ccccn1
InChIInChI=1S/C21H21N5O4S/c1-29-16-9-13-14(10-17(16)30-2)24-21(31)26-15(20(28)25-19(13)26)6-7-18(27)23-11-12-5-3-4-8-22-12/h3-5,8-10,15H,6-7,11H2,1-2H3,(H,23,27)(H,25,28)
InChIKeyYHKPKXGIBKFHIO-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.77
Rot. Bonds7

About 3-(8,9-dimethoxy-2-oxo-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-3-yl)-N-(pyridin-2-ylmethyl)propanamide

3-(8,9-dimethoxy-2-oxo-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-3-yl)-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 163339963) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 3-(8,9-dimethoxy-2-oxo-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-3-yl)-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(8,9-dimethoxy-2-oxo-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-3-yl)-N-(pyridin-2-ylmethyl)propanamide
PubChem CID163339963
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name3-(8,9-dimethoxy-2-oxo-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-3-yl)-N-(pyridin-2-ylmethyl)propanamide
SMILESCOc1cc2nc(=S)n3c(c2cc1OC)NC(=O)C3CCC(=O)NCc1ccccn1
InChIInChI=1S/C21H21N5O4S/c1-29-16-9-13-14(10-17(16)30-2)24-21(31)26-15(20(28)25-19(13)26)6-7-18(27)23-11-12-5-3-4-8-22-12/h3-5,8-10,15H,6-7,11H2,1-2H3,(H,23,27)(H,25,28)
InChIKeyYHKPKXGIBKFHIO-UHFFFAOYSA-N
XLogP2.77
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(8,9-dimethoxy-2-oxo-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-3-yl)-N-(pyridin-2-ylmethyl)propanamide?
The IUPAC name of 3-(8,9-dimethoxy-2-oxo-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-3-yl)-N-(pyridin-2-ylmethyl)propanamide (CID 163339963) is 3-(8,9-dimethoxy-2-oxo-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-3-yl)-N-(pyridin-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(8,9-dimethoxy-2-oxo-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-3-yl)-N-(pyridin-2-ylmethyl)propanamide?
The canonical SMILES for 3-(8,9-dimethoxy-2-oxo-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-3-yl)-N-(pyridin-2-ylmethyl)propanamide is COc1cc2nc(=S)n3c(c2cc1OC)NC(=O)C3CCC(=O)NCc1ccccn1.
What is the InChIKey of 3-(8,9-dimethoxy-2-oxo-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-3-yl)-N-(pyridin-2-ylmethyl)propanamide?
The InChIKey is YHKPKXGIBKFHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-29-16-9-13-14(10-17(16)30-2)24-21(31)26-15(20(28)25-19(13)26)6-7-18(27)23-11-12-5-3-4-8-22-12/h3-5,8-10,15H,6-7,11H2,1-2H3,(H,23,27)(H,25,28).
What are the key properties of 3-(8,9-dimethoxy-2-oxo-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-3-yl)-N-(pyridin-2-ylmethyl)propanamide?
3-(8,9-dimethoxy-2-oxo-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-3-yl)-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 439.50 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8,9-dimethoxy-2-oxo-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-3-yl)-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 163339963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).