3-[(4-chlorophenyl)methyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one

C25H22ClN5O2S — CID 3384637

IUPAC3-[(4-chlorophenyl)methyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H22ClN5O2S/c26-19-7-4-17(5-8-19)16-31-24(33)20-9-6-18(15-21(20)28-25(31)34)23(32)30-13-11-29(12-14-30)22-3-1-2-10-27-22/h1-10,15H,11-14,16H2,(H,28,34)
InChIKeyIMNDRFGOOUTNLX-UHFFFAOYSA-N
MW492.00 g/mol
LogP4.12
Rot. Bonds4

About 3-[(4-chlorophenyl)methyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one

3-[(4-chlorophenyl)methyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 3384637) has the molecular formula C25H22ClN5O2S and a molecular weight of 492.00 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID3384637
Molecular FormulaC25H22ClN5O2S
Molecular Weight492.00 g/mol
Exact Mass491.12
IUPAC Name3-[(4-chlorophenyl)methyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H22ClN5O2S/c26-19-7-4-17(5-8-19)16-31-24(33)20-9-6-18(15-21(20)28-25(31)34)23(32)30-13-11-29(12-14-30)22-3-1-2-10-27-22/h1-10,15H,11-14,16H2,(H,28,34)
InChIKeyIMNDRFGOOUTNLX-UHFFFAOYSA-N
XLogP4.12
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)methyl]-7-(4-piperidin-1-ylpiperidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3596499
7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 31936059
3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6619096
7-(4-benzylpiperazine-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27671511
3-ethyl-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 39640964
3-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3282553
3-prop-2-enyl-7-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 35856876
7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 5195635
7-(4-methylpiperazine-1-carbonyl)-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3242683
4-chloro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-indol-3-yl]benzamide
CID 46391888
methyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 4641991
7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659116

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 3384637) is 3-[(4-chlorophenyl)methyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one is O=C(c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is IMNDRFGOOUTNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2S/c26-19-7-4-17(5-8-19)16-31-24(33)20-9-6-18(15-21(20)28-25(31)34)23(32)30-13-11-29(12-14-30)22-3-1-2-10-27-22/h1-10,15H,11-14,16H2,(H,28,34).
What are the key properties of 3-[(4-chlorophenyl)methyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-[(4-chlorophenyl)methyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 492.00 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 3384637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).