2-[(3-chlorophenyl)methylsulfanyl]-3-pentyl-7-(4-phenylpiperazine-1-carbonyl)quinazolin-4-one

C31H33ClN4O2S — CID 46503132

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-3-pentyl-7-(4-phenylpiperazine-1-carbonyl)quinazolin-4-one
SMILESCCCCCn1c(SCc2cccc(Cl)c2)nc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2c1=O
InChIInChI=1S/C31H33ClN4O2S/c1-2-3-7-15-36-30(38)27-14-13-24(21-28(27)33-31(36)39-22-23-9-8-10-25(32)20-23)29(37)35-18-16-34(17-19-35)26-11-5-4-6-12-26/h4-6,8-14,20-21H,2-3,7,15-19,22H2,1H3
InChIKeyDKQXBACNJIITCB-UHFFFAOYSA-N
MW561.15 g/mol
LogP6.49
Rot. Bonds9

About 2-[(3-chlorophenyl)methylsulfanyl]-3-pentyl-7-(4-phenylpiperazine-1-carbonyl)quinazolin-4-one

2-[(3-chlorophenyl)methylsulfanyl]-3-pentyl-7-(4-phenylpiperazine-1-carbonyl)quinazolin-4-one (PubChem CID 46503132) has the molecular formula C31H33ClN4O2S and a molecular weight of 561.15 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-3-pentyl-7-(4-phenylpiperazine-1-carbonyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-3-pentyl-7-(4-phenylpiperazine-1-carbonyl)quinazolin-4-one
PubChem CID46503132
Molecular FormulaC31H33ClN4O2S
Molecular Weight561.15 g/mol
Exact Mass560.20
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-3-pentyl-7-(4-phenylpiperazine-1-carbonyl)quinazolin-4-one
SMILESCCCCCn1c(SCc2cccc(Cl)c2)nc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2c1=O
InChIInChI=1S/C31H33ClN4O2S/c1-2-3-7-15-36-30(38)27-14-13-24(21-28(27)33-31(36)39-22-23-9-8-10-25(32)20-23)29(37)35-18-16-34(17-19-35)26-11-5-4-6-12-26/h4-6,8-14,20-21H,2-3,7,15-19,22H2,1H3
InChIKeyDKQXBACNJIITCB-UHFFFAOYSA-N
XLogP6.49
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.15
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362289
3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 4812097
3-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360969
2-[(3-chlorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one
CID 53331661
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-phenacylsulfanylquinazolin-4-one
CID 22589661
6-[(2-chlorophenyl)methylsulfanyl]-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 46370129
7-chloro-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-pentylquinazolin-4-one
CID 84603704
4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351042
3-(3-phenylpropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32974559
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-propylquinazolin-4-one
CID 2481575
2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one
CID 55357472
7-(morpholine-4-carbonyl)-3-(2-phenylethyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 23798581

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-3-pentyl-7-(4-phenylpiperazine-1-carbonyl)quinazolin-4-one?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-3-pentyl-7-(4-phenylpiperazine-1-carbonyl)quinazolin-4-one (CID 46503132) is 2-[(3-chlorophenyl)methylsulfanyl]-3-pentyl-7-(4-phenylpiperazine-1-carbonyl)quinazolin-4-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-3-pentyl-7-(4-phenylpiperazine-1-carbonyl)quinazolin-4-one?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-3-pentyl-7-(4-phenylpiperazine-1-carbonyl)quinazolin-4-one is CCCCCn1c(SCc2cccc(Cl)c2)nc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2c1=O.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-3-pentyl-7-(4-phenylpiperazine-1-carbonyl)quinazolin-4-one?
The InChIKey is DKQXBACNJIITCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O2S/c1-2-3-7-15-36-30(38)27-14-13-24(21-28(27)33-31(36)39-22-23-9-8-10-25(32)20-23)29(37)35-18-16-34(17-19-35)26-11-5-4-6-12-26/h4-6,8-14,20-21H,2-3,7,15-19,22H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-3-pentyl-7-(4-phenylpiperazine-1-carbonyl)quinazolin-4-one?
2-[(3-chlorophenyl)methylsulfanyl]-3-pentyl-7-(4-phenylpiperazine-1-carbonyl)quinazolin-4-one has a molecular weight of 561.15 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-3-pentyl-7-(4-phenylpiperazine-1-carbonyl)quinazolin-4-one is sourced from PubChem (CID 46503132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).