3-[2-(diethylamino)ethyl]-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one

C26H30N4O2S — CID 4250974

IUPAC3-[2-(diethylamino)ethyl]-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCN(CC)CCn1c(=S)[nH]c2cc(C(=O)N3CC=C(c4ccccc4)CC3)ccc2c1=O
InChIInChI=1S/C26H30N4O2S/c1-3-28(4-2)16-17-30-25(32)22-11-10-21(18-23(22)27-26(30)33)24(31)29-14-12-20(13-15-29)19-8-6-5-7-9-19/h5-12,18H,3-4,13-17H2,1-2H3,(H,27,33)
InChIKeyCAVQCYVCIAIYBV-UHFFFAOYSA-N
MW462.62 g/mol
LogP4.33
Rot. Bonds7

About 3-[2-(diethylamino)ethyl]-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one

3-[2-(diethylamino)ethyl]-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4250974) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethyl]-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(diethylamino)ethyl]-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4250974
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC Name3-[2-(diethylamino)ethyl]-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCN(CC)CCn1c(=S)[nH]c2cc(C(=O)N3CC=C(c4ccccc4)CC3)ccc2c1=O
InChIInChI=1S/C26H30N4O2S/c1-3-28(4-2)16-17-30-25(32)22-11-10-21(18-23(22)27-26(30)33)24(31)29-14-12-20(13-15-29)19-8-6-5-7-9-19/h5-12,18H,3-4,13-17H2,1-2H3,(H,27,33)
InChIKeyCAVQCYVCIAIYBV-UHFFFAOYSA-N
XLogP4.33
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(diethylamino)ethyl]-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[2-(diethylamino)ethyl]-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 4250974) is 3-[2-(diethylamino)ethyl]-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[2-(diethylamino)ethyl]-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[2-(diethylamino)ethyl]-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one is CCN(CC)CCn1c(=S)[nH]c2cc(C(=O)N3CC=C(c4ccccc4)CC3)ccc2c1=O.
What is the InChIKey of 3-[2-(diethylamino)ethyl]-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is CAVQCYVCIAIYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-3-28(4-2)16-17-30-25(32)22-11-10-21(18-23(22)27-26(30)33)24(31)29-14-12-20(13-15-29)19-8-6-5-7-9-19/h5-12,18H,3-4,13-17H2,1-2H3,(H,27,33).
What are the key properties of 3-[2-(diethylamino)ethyl]-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-[2-(diethylamino)ethyl]-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 462.62 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethyl]-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4250974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).