2-(3-chlorothiophen-2-yl)-4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]quinazoline

C23H19Cl3N4S — CID 91964542

IUPAC2-(3-chlorothiophen-2-yl)-4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]quinazoline
SMILESClc1ccc(CN2CCN(c3nc(-c4sccc4Cl)nc4ccccc34)CC2)c(Cl)c1
InChIInChI=1S/C23H19Cl3N4S/c24-16-6-5-15(19(26)13-16)14-29-8-10-30(11-9-29)23-17-3-1-2-4-20(17)27-22(28-23)21-18(25)7-12-31-21/h1-7,12-13H,8-11,14H2
InChIKeyOAACTOIIQRANGX-UHFFFAOYSA-N
MW489.86 g/mol
LogP6.64
Rot. Bonds4

About 2-(3-chlorothiophen-2-yl)-4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]quinazoline

2-(3-chlorothiophen-2-yl)-4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]quinazoline (PubChem CID 91964542) has the molecular formula C23H19Cl3N4S and a molecular weight of 489.86 g/mol. Its IUPAC name is 2-(3-chlorothiophen-2-yl)-4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]quinazoline.

Molecular Properties

Compound Name2-(3-chlorothiophen-2-yl)-4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]quinazoline
PubChem CID91964542
Molecular FormulaC23H19Cl3N4S
Molecular Weight489.86 g/mol
Exact Mass488.04
IUPAC Name2-(3-chlorothiophen-2-yl)-4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]quinazoline
SMILESClc1ccc(CN2CCN(c3nc(-c4sccc4Cl)nc4ccccc34)CC2)c(Cl)c1
InChIInChI=1S/C23H19Cl3N4S/c24-16-6-5-15(19(26)13-16)14-29-8-10-30(11-9-29)23-17-3-1-2-4-20(17)27-22(28-23)21-18(25)7-12-31-21/h1-7,12-13H,8-11,14H2
InChIKeyOAACTOIIQRANGX-UHFFFAOYSA-N
XLogP6.64
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.86
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorothiophen-2-yl)-4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]quinazoline?
The IUPAC name of 2-(3-chlorothiophen-2-yl)-4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]quinazoline (CID 91964542) is 2-(3-chlorothiophen-2-yl)-4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]quinazoline.
What is the SMILES notation for 2-(3-chlorothiophen-2-yl)-4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]quinazoline?
The canonical SMILES for 2-(3-chlorothiophen-2-yl)-4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]quinazoline is Clc1ccc(CN2CCN(c3nc(-c4sccc4Cl)nc4ccccc34)CC2)c(Cl)c1.
What is the InChIKey of 2-(3-chlorothiophen-2-yl)-4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]quinazoline?
The InChIKey is OAACTOIIQRANGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3N4S/c24-16-6-5-15(19(26)13-16)14-29-8-10-30(11-9-29)23-17-3-1-2-4-20(17)27-22(28-23)21-18(25)7-12-31-21/h1-7,12-13H,8-11,14H2.
What are the key properties of 2-(3-chlorothiophen-2-yl)-4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]quinazoline?
2-(3-chlorothiophen-2-yl)-4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]quinazoline has a molecular weight of 489.86 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorothiophen-2-yl)-4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]quinazoline is sourced from PubChem (CID 91964542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).